ethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate

C18H15ClN2O4S2 — CID 1477065

IUPACethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15ClN2O4S2/c1-2-25-17(22)15-6-4-3-5-14(15)16-11-26-18(20-16)21-27(23,24)13-9-7-12(19)8-10-13/h3-11H,2H2,1H3,(H,20,21)
InChIKeyBCAOCGDSOGDAQA-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.44
Rot. Bonds6

About ethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate

ethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate (PubChem CID 1477065) has the molecular formula C18H15ClN2O4S2 and a molecular weight of 422.92 g/mol. Its IUPAC name is ethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate
PubChem CID1477065
Molecular FormulaC18H15ClN2O4S2
Molecular Weight422.92 g/mol
Exact Mass422.02
IUPAC Nameethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate
SMILESCCOC(=O)c1ccccc1-c1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1
InChIInChI=1S/C18H15ClN2O4S2/c1-2-25-17(22)15-6-4-3-5-14(15)16-11-26-18(20-16)21-27(23,24)13-9-7-12(19)8-10-13/h3-11H,2H2,1H3,(H,20,21)
InChIKeyBCAOCGDSOGDAQA-UHFFFAOYSA-N
XLogP4.44
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(2-amino-1,3-thiazol-4-yl)benzoate
CID 2764233
Ethyl 2-{[(3-chloro-2-methylphenyl)sulfonyl]amino}-4-phenyl-1,3-thiazole-5-carboxylate
CID 10296783
(e)-Ethyl 2-((2-(4-(2-chlorophenyl)thiazol-2-yl)hydrazono)methyl)benzoate
CID 129892292
Methyl 2-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate
CID 71450672
Ethyl 3-[2-(2-amino-1,3-thiazol-4-yl)phenyl]benzoate
CID 71452501
US10919869, No. A3
CID 132157915
US10919869, No. B1
CID 132157955
US10919869, No. B2
CID 132157956
US10919869, No. A2
CID 132157972
US10919869, No. A4
CID 132157985
Ethyl 4-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfamoyl]benzoate
CID 2111034
Hydroxymethyl 3-[2-[(3-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate
CID 76314918

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate?
The IUPAC name of ethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate (CID 1477065) is ethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate.
What is the SMILES notation for ethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate?
The canonical SMILES for ethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate is CCOC(=O)c1ccccc1-c1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1.
What is the InChIKey of ethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate?
The InChIKey is BCAOCGDSOGDAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4S2/c1-2-25-17(22)15-6-4-3-5-14(15)16-11-26-18(20-16)21-27(23,24)13-9-7-12(19)8-10-13/h3-11H,2H2,1H3,(H,20,21).
What are the key properties of ethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate?
ethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate has a molecular weight of 422.92 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-chlorophenyl)sulfonylamino]-1,3-thiazol-4-yl]benzoate is sourced from PubChem (CID 1477065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).