4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid

C12H11NO2S2 — CID 3683918

IUPAC4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1csc(SCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C12H11NO2S2/c1-8-6-16-12(13-8)17-7-9-2-4-10(5-3-9)11(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKeyNODWFSIKRNTPCY-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.44
Rot. Bonds4

About 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid

4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid (PubChem CID 3683918) has the molecular formula C12H11NO2S2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid
PubChem CID3683918
Molecular FormulaC12H11NO2S2
Molecular Weight265.36 g/mol
Exact Mass265.02
IUPAC Name4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid
SMILESCc1csc(SCc2ccc(C(=O)O)cc2)n1
InChIInChI=1S/C12H11NO2S2/c1-8-6-16-12(13-8)17-7-9-2-4-10(5-3-9)11(14)15/h2-6H,7H2,1H3,(H,14,15)
InChIKeyNODWFSIKRNTPCY-UHFFFAOYSA-N
XLogP3.44
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid?
The IUPAC name of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid (CID 3683918) is 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid is Cc1csc(SCc2ccc(C(=O)O)cc2)n1.
What is the InChIKey of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid?
The InChIKey is NODWFSIKRNTPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2S2/c1-8-6-16-12(13-8)17-7-9-2-4-10(5-3-9)11(14)15/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid?
4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid has a molecular weight of 265.36 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]benzoic acid is sourced from PubChem (CID 3683918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).