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

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Related Compounds

2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]methylsulfanyl]benzoic acid
CID 20983916
N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-2,2-diphenylacetamide
CID 39071719
3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-N-[(2-methylphenyl)methyl]propanamide
CID 110409063
N-[2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]ethyl]-2-methylpropanamide
CID 39071665
(2S)-N-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]propanamide
CID 7837093
4-(4-bromophenyl)-2-[(2-methylphenyl)sulfanylmethyl]-1,3-thiazole
CID 79831568
2,4-dimethoxy-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]benzamide
CID 55663365
cis-(1S,2R)-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 95756886
4-[2-(butan-2-ylsulfanylmethyl)-1,3-thiazol-4-yl]benzoic acid
CID 65140990
2-[[4-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 19713040
6-anilino-N-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]methyl]pyrimidine-4-carboxamide
CID 167880403
4-[2-[(2-chlorophenyl)sulfanylmethyl]-1,3-thiazol-4-yl]aniline
CID 66153900

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).