ethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

C25H20ClN3O5S2 — CID 121041079

IUPACethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C25H20ClN3O5S2/c1-2-34-24(31)22-21(16-8-4-3-5-9-16)27-25(35-22)28-23(30)19-10-6-7-11-20(19)29-36(32,33)18-14-12-17(26)13-15-18/h3-15,29H,2H2,1H3,(H,27,28,30)
InChIKeySDBNVMNZZRRZEA-UHFFFAOYSA-N
MW542.04 g/mol
LogP5.69
Rot. Bonds8

About ethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate

ethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (PubChem CID 121041079) has the molecular formula C25H20ClN3O5S2 and a molecular weight of 542.04 g/mol. Its IUPAC name is ethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
PubChem CID121041079
Molecular FormulaC25H20ClN3O5S2
Molecular Weight542.04 g/mol
Exact Mass541.05
IUPAC Nameethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)nc1-c1ccccc1
InChIInChI=1S/C25H20ClN3O5S2/c1-2-34-24(31)22-21(16-8-4-3-5-9-16)27-25(35-22)28-23(30)19-10-6-7-11-20(19)29-36(32,33)18-14-12-17(26)13-15-18/h3-15,29H,2H2,1H3,(H,27,28,30)
InChIKeySDBNVMNZZRRZEA-UHFFFAOYSA-N
XLogP5.69
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.04
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[(5-chloro-2-fluorobenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 18288204
diethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 121041096
ethyl 2-[(2-ethylsulfonylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 41028409
ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-3-methyl-4-(methylcarbamoyl)thiophene-2-carboxylate
CID 121041238
ethyl 2-[[4-(tert-butylsulfamoyl)benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 55492693
ethyl 5-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-(ethoxycarbonylcarbamoyl)-3-methylthiophene-2-carboxylate
CID 121041239
ethyl 3-[[2-(benzenesulfonamido)benzoyl]amino]-5-phenylthiophene-2-carboxylate
CID 121040693
diethyl 5-[[2-(benzenesulfonamido)benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 121040692
ethyl 4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 2334051
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-2-(benzenesulfonamido)benzamide
CID 7541869
ethyl 2-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 5123894
ethyl 2-[(4-tert-butylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 1311883

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate (CID 121041079) is ethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(Cl)cc2)nc1-c1ccccc1.
What is the InChIKey of ethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
The InChIKey is SDBNVMNZZRRZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O5S2/c1-2-34-24(31)22-21(16-8-4-3-5-9-16)27-25(35-22)28-23(30)19-10-6-7-11-20(19)29-36(32,33)18-14-12-17(26)13-15-18/h3-15,29H,2H2,1H3,(H,27,28,30).
What are the key properties of ethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate has a molecular weight of 542.04 g/mol, XLogP of 5.69, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]-4-phenyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 121041079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).