2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid

C17H12ClFN2O3S2 — CID 167475530

IUPAC2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(Cl)cc1NSc1cnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H12ClFN2O3S2/c1-24-14-6-11(17(22)23)12(18)7-13(14)21-26-15-8-20-16(25-15)9-2-4-10(19)5-3-9/h2-8,21H,1H3,(H,22,23)
InChIKeyBMKOHYSYWDWSBH-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.43
Rot. Bonds6

About 2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid

2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid (PubChem CID 167475530) has the molecular formula C17H12ClFN2O3S2 and a molecular weight of 410.88 g/mol. Its IUPAC name is 2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid
PubChem CID167475530
Molecular FormulaC17H12ClFN2O3S2
Molecular Weight410.88 g/mol
Exact Mass410.00
IUPAC Name2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(Cl)cc1NSc1cnc(-c2ccc(F)cc2)s1
InChIInChI=1S/C17H12ClFN2O3S2/c1-24-14-6-11(17(22)23)12(18)7-13(14)21-26-15-8-20-16(25-15)9-2-4-10(19)5-3-9/h2-8,21H,1H3,(H,22,23)
InChIKeyBMKOHYSYWDWSBH-UHFFFAOYSA-N
XLogP5.43
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-N,3-dimethoxybenzamide
CID 167476472
2-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoic acid
CID 167475840
N-cyclopropylsulfonyl-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzamide
CID 167476363
4-[[2-(4-cyclohexylphenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoic acid
CID 167476656
ethane;methyl 4-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]sulfanylamino]-3-methoxybenzoate
CID 167475519
ethyl 3-ethoxy-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]benzoate
CID 167476829
4-[[2-fluoro-4-(4-fluorophenyl)phenyl]sulfanylamino]-3-methoxybenzoic acid
CID 167476153
methyl 2-(4-fluorophenyl)-1,3-thiazole-5-carboxylate
CID 57362704
N-(2-chloro-4-fluorophenyl)-2-(4-methoxyphenyl)-1,3-thiazole-5-carboxamide
CID 99812022
5-chloro-2-(4-fluorophenyl)pyridine-4-carboxylic acid
CID 46313816
5-acetamido-2-chloro-4-methoxybenzoic acid
CID 112757038
2-chloro-4-(4-fluoro-3-methoxyphenyl)benzoic acid
CID 53226579

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid?
The IUPAC name of 2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid (CID 167475530) is 2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid.
What is the SMILES notation for 2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid?
The canonical SMILES for 2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid is COc1cc(C(=O)O)c(Cl)cc1NSc1cnc(-c2ccc(F)cc2)s1.
What is the InChIKey of 2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid?
The InChIKey is BMKOHYSYWDWSBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2O3S2/c1-24-14-6-11(17(22)23)12(18)7-13(14)21-26-15-8-20-16(25-15)9-2-4-10(19)5-3-9/h2-8,21H,1H3,(H,22,23).
What are the key properties of 2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid?
2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid has a molecular weight of 410.88 g/mol, XLogP of 5.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[2-(4-fluorophenyl)-1,3-thiazol-5-yl]sulfanylamino]-5-methoxybenzoic acid is sourced from PubChem (CID 167475530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).