X42

4-{[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide

Created:	2011-02-25
Last modified:	2012-10-26

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1 entries where X42 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	39
Chiral Atom Count	0
Bond Count	41
Aromatic Bond Count	17

2D diagram of X42

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Chemical Component Summary
Name	4-{[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
Systematic Name (OpenEye OEToolkits)	4-[[4-azanyl-5-(3-fluorophenyl)carbonyl-1,3-thiazol-2-yl]amino]benzenesulfonamide
Formula	C₁₆ H₁₃ F N₄ O₃ S₂
Molecular Weight	392.428
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(c1)C(=O)c2sc(nc2N)Nc3ccc(cc3)S(=O)(=O)N
SMILES	CACTVS	3.370	Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3cccc(F)c3
SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)F)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N
Canonical SMILES	CACTVS	3.370	Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3cccc(F)c3
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)F)C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N)N
InChI	InChI	1.03	InChI=1S/C16H13FN4O3S2/c17-10-3-1-2-9(8-10)13(22)14-15(18)21-16(25-14)20-11-4-6-12(7-5-11)26(19,23)24/h1-8H,18H2,(H,20,21)(H2,19,23,24)
InChIKey	InChI	1.03	CJQHODVHGDYGJK-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	66553051
ChEMBL	CHEMBL2377823

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