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

C18H15NO5S2 — CID 52914075

IUPAC6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid
SMILESCOc1c(-c2ccns2)ccc(CS(=O)(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C18H15NO5S2/c1-24-17-14(15-9-10-19-25-15)8-7-12(16(17)18(20)21)11-26(22,23)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21)
InChIKeyVVAJQBZKNHIDEX-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.49
Rot. Bonds6

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

6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid (PubChem CID 52914075) has the molecular formula C18H15NO5S2 and a molecular weight of 389.45 g/mol. Its IUPAC name is 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid.

Molecular Properties

Compound Name6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid
PubChem CID52914075
Molecular FormulaC18H15NO5S2
Molecular Weight389.45 g/mol
Exact Mass389.04
IUPAC Name6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid
SMILESCOc1c(-c2ccns2)ccc(CS(=O)(=O)c2ccccc2)c1C(=O)O
InChIInChI=1S/C18H15NO5S2/c1-24-17-14(15-9-10-19-25-15)8-7-12(16(17)18(20)21)11-26(22,23)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21)
InChIKeyVVAJQBZKNHIDEX-UHFFFAOYSA-N
XLogP3.49
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid?
The IUPAC name of 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid (CID 52914075) is 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid.
What is the SMILES notation for 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid?
The canonical SMILES for 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid is COc1c(-c2ccns2)ccc(CS(=O)(=O)c2ccccc2)c1C(=O)O.
What is the InChIKey of 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid?
The InChIKey is VVAJQBZKNHIDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO5S2/c1-24-17-14(15-9-10-19-25-15)8-7-12(16(17)18(20)21)11-26(22,23)13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21).
What are the key properties of 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid?
6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid has a molecular weight of 389.45 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzenesulfonylmethyl)-2-methoxy-3-(1,2-thiazol-5-yl)benzoic acid is sourced from PubChem (CID 52914075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).