6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid

C18H15NO4S2 — CID 129084056

IUPAC6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid
SMILESCOc1c(-c2ccns2)ccc(CS(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C18H15NO4S2/c1-23-17-14(15-9-10-19-24-15)8-7-12(16(17)18(20)21)11-25(22)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21)
InChIKeyNLPZRGQPMIHQHS-UHFFFAOYSA-N
MW373.46 g/mol
LogP3.82
Rot. Bonds6

About 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid

6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid (PubChem CID 129084056) has the molecular formula C18H15NO4S2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid.

Molecular Properties

Compound Name6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid
PubChem CID129084056
Molecular FormulaC18H15NO4S2
Molecular Weight373.46 g/mol
Exact Mass373.04
IUPAC Name6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid
SMILESCOc1c(-c2ccns2)ccc(CS(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C18H15NO4S2/c1-23-17-14(15-9-10-19-24-15)8-7-12(16(17)18(20)21)11-25(22)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21)
InChIKeyNLPZRGQPMIHQHS-UHFFFAOYSA-N
XLogP3.82
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid?
The IUPAC name of 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid (CID 129084056) is 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid.
What is the SMILES notation for 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid?
The canonical SMILES for 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid is COc1c(-c2ccns2)ccc(CS(=O)c2ccccc2)c1C(=O)O.
What is the InChIKey of 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid?
The InChIKey is NLPZRGQPMIHQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO4S2/c1-23-17-14(15-9-10-19-24-15)8-7-12(16(17)18(20)21)11-25(22)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid?
6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid has a molecular weight of 373.46 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfinylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid is sourced from PubChem (CID 129084056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).