2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid

C18H15NO3S2 — CID 20983920

IUPAC2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid
SMILESCOc1ccc(-c2csc(CSc3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C18H15NO3S2/c1-22-13-8-6-12(7-9-13)15-10-24-17(19-15)11-23-16-5-3-2-4-14(16)18(20)21/h2-10H,11H2,1H3,(H,20,21)
InChIKeyOAYQONHWSNFAIK-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.81
Rot. Bonds6

About 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid

2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid (PubChem CID 20983920) has the molecular formula C18H15NO3S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid
PubChem CID20983920
Molecular FormulaC18H15NO3S2
Molecular Weight357.46 g/mol
Exact Mass357.05
IUPAC Name2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid
SMILESCOc1ccc(-c2csc(CSc3ccccc3C(=O)O)n2)cc1
InChIInChI=1S/C18H15NO3S2/c1-22-13-8-6-12(7-9-13)15-10-24-17(19-15)11-23-16-5-3-2-4-14(16)18(20)21/h2-10H,11H2,1H3,(H,20,21)
InChIKeyOAYQONHWSNFAIK-UHFFFAOYSA-N
XLogP4.81
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid (CID 20983920) is 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid is COc1ccc(-c2csc(CSc3ccccc3C(=O)O)n2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid?
The InChIKey is OAYQONHWSNFAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S2/c1-22-13-8-6-12(7-9-13)15-10-24-17(19-15)11-23-16-5-3-2-4-14(16)18(20)21/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid?
2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid has a molecular weight of 357.46 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid is sourced from PubChem (CID 20983920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).