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

C12H9NO5S2 — CID 141296234

IUPAC2-methoxy-4-(sulfonylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(C=S(=O)=O)c1-c1cnsc1
InChIInChI=1S/C12H9NO5S2/c1-18-11-9(12(14)15)3-2-7(6-20(16)17)10(11)8-4-13-19-5-8/h2-6H,1H3,(H,14,15)
InChIKeyNUGAFZPWJIRXRH-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.55
Rot. Bonds4

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

2-methoxy-4-(sulfonylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid (PubChem CID 141296234) has the molecular formula C12H9NO5S2 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-methoxy-4-(sulfonylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-(sulfonylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid
PubChem CID141296234
Molecular FormulaC12H9NO5S2
Molecular Weight311.34 g/mol
Exact Mass310.99
IUPAC Name2-methoxy-4-(sulfonylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid
SMILESCOc1c(C(=O)O)ccc(C=S(=O)=O)c1-c1cnsc1
InChIInChI=1S/C12H9NO5S2/c1-18-11-9(12(14)15)3-2-7(6-20(16)17)10(11)8-4-13-19-5-8/h2-6H,1H3,(H,14,15)
InChIKeyNUGAFZPWJIRXRH-UHFFFAOYSA-N
XLogP1.55
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(sulfonylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid?
The IUPAC name of 2-methoxy-4-(sulfonylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid (CID 141296234) is 2-methoxy-4-(sulfonylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid.
What is the SMILES notation for 2-methoxy-4-(sulfonylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid?
The canonical SMILES for 2-methoxy-4-(sulfonylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid is COc1c(C(=O)O)ccc(C=S(=O)=O)c1-c1cnsc1.
What is the InChIKey of 2-methoxy-4-(sulfonylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid?
The InChIKey is NUGAFZPWJIRXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO5S2/c1-18-11-9(12(14)15)3-2-7(6-20(16)17)10(11)8-4-13-19-5-8/h2-6H,1H3,(H,14,15).
What are the key properties of 2-methoxy-4-(sulfonylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid?
2-methoxy-4-(sulfonylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid has a molecular weight of 311.34 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(sulfonylmethyl)-3-(1,2-thiazol-4-yl)benzoic acid is sourced from PubChem (CID 141296234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).