2-(3-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide

C18H15ClN2O4S2 — CID 78810356

IUPAC2-(3-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2csc(-c3cccc(Cl)c3)n2)c1
InChIInChI=1S/C18H15ClN2O4S2/c1-2-27(24,25)13-6-7-16(22)14(9-13)20-17(23)15-10-26-18(21-15)11-4-3-5-12(19)8-11/h3-10,22H,2H2,1H3,(H,20,23)
InChIKeyPIAKFEXZURYVHH-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.22
Rot. Bonds5

About 2-(3-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide

2-(3-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 78810356) has the molecular formula C18H15ClN2O4S2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
PubChem CID78810356
Molecular FormulaC18H15ClN2O4S2
Molecular Weight422.92 g/mol
Exact Mass422.02
IUPAC Name2-(3-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)c2csc(-c3cccc(Cl)c3)n2)c1
InChIInChI=1S/C18H15ClN2O4S2/c1-2-27(24,25)13-6-7-16(22)14(9-13)20-17(23)15-10-26-18(21-15)11-4-3-5-12(19)8-11/h3-10,22H,2H2,1H3,(H,20,23)
InChIKeyPIAKFEXZURYVHH-UHFFFAOYSA-N
XLogP4.22
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)-N-(2-fluoro-5-methylsulfonylphenyl)-1,3-thiazole-4-carboxamide
CID 112795184
N-(4-acetamidophenyl)-2-(3-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 46479944
2-(3-chlorophenyl)-N-[5-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-hydroxyphenyl]-1,3-thiazole-4-carboxamide
CID 167841494
2-(3-chlorophenyl)-N-(2-methoxy-5-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 112773660
6-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]hexanoic acid
CID 119220176
N-(3-aminobutyl)-2-(3-chlorophenyl)-1,3-thiazole-4-carboxamide
CID 119496862
3-[[2-(3-chlorophenyl)-1,3-thiazole-4-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207587
2-(3-chlorophenyl)-N-[[3-(methoxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 55716938
N-[2-chloro-5-[(5-ethylsulfonyl-2-hydroxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 46665119
1-[(2,6-dichlorophenoxy)methyl]-N-(5-ethylsulfonyl-2-hydroxyphenyl)pyrazole-3-carboxamide
CID 19270106
N-(5-ethylsulfonyl-2-hydroxyphenyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 46523475
N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-fluoro-1-benzothiophene-2-carboxamide
CID 46650848

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide (CID 78810356) is 2-(3-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)c2csc(-c3cccc(Cl)c3)n2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is PIAKFEXZURYVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O4S2/c1-2-27(24,25)13-6-7-16(22)14(9-13)20-17(23)15-10-26-18(21-15)11-4-3-5-12(19)8-11/h3-10,22H,2H2,1H3,(H,20,23).
What are the key properties of 2-(3-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide?
2-(3-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 422.92 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-(5-ethylsulfonyl-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 78810356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).