2-methoxy-6-(phenylsulfanylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid

C18H15NO3S2 — CID 129084090

IUPAC2-methoxy-6-(phenylsulfanylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid
SMILESCOc1c(-c2cnsc2)ccc(CSc2ccccc2)c1C(=O)O
InChIInChI=1S/C18H15NO3S2/c1-22-17-15(13-9-19-24-11-13)8-7-12(16(17)18(20)21)10-23-14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyOYRWBWBIIAEOCU-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.81
Rot. Bonds6

About 2-methoxy-6-(phenylsulfanylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid

2-methoxy-6-(phenylsulfanylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid (PubChem CID 129084090) has the molecular formula C18H15NO3S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is 2-methoxy-6-(phenylsulfanylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-6-(phenylsulfanylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid
PubChem CID129084090
Molecular FormulaC18H15NO3S2
Molecular Weight357.46 g/mol
Exact Mass357.05
IUPAC Name2-methoxy-6-(phenylsulfanylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid
SMILESCOc1c(-c2cnsc2)ccc(CSc2ccccc2)c1C(=O)O
InChIInChI=1S/C18H15NO3S2/c1-22-17-15(13-9-19-24-11-13)8-7-12(16(17)18(20)21)10-23-14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,20,21)
InChIKeyOYRWBWBIIAEOCU-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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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-(phenylsulfanylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid?
The IUPAC name of 2-methoxy-6-(phenylsulfanylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid (CID 129084090) is 2-methoxy-6-(phenylsulfanylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid.
What is the SMILES notation for 2-methoxy-6-(phenylsulfanylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid?
The canonical SMILES for 2-methoxy-6-(phenylsulfanylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid is COc1c(-c2cnsc2)ccc(CSc2ccccc2)c1C(=O)O.
What is the InChIKey of 2-methoxy-6-(phenylsulfanylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid?
The InChIKey is OYRWBWBIIAEOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S2/c1-22-17-15(13-9-19-24-11-13)8-7-12(16(17)18(20)21)10-23-14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,20,21).
What are the key properties of 2-methoxy-6-(phenylsulfanylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid?
2-methoxy-6-(phenylsulfanylmethyl)-3-(1,2-thiazol-4-yl)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-methoxy-6-(phenylsulfanylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid is sourced from PubChem (CID 129084090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).