4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid

C11H9NO4S2 — CID 112640645

IUPAC4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2cncs2)cc1
InChIInChI=1S/C11H9NO4S2/c13-11(14)8-1-3-10(4-2-8)18(15,16)6-9-5-12-7-17-9/h1-5,7H,6H2,(H,13,14)
InChIKeyZEZYLVIQCMOAMX-UHFFFAOYSA-N
MW283.33 g/mol
LogP1.82
Rot. Bonds4

About 4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid

4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid (PubChem CID 112640645) has the molecular formula C11H9NO4S2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
PubChem CID112640645
Molecular FormulaC11H9NO4S2
Molecular Weight283.33 g/mol
Exact Mass283.00
IUPAC Name4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Cc2cncs2)cc1
InChIInChI=1S/C11H9NO4S2/c13-11(14)8-1-3-10(4-2-8)18(15,16)6-9-5-12-7-17-9/h1-5,7H,6H2,(H,13,14)
InChIKeyZEZYLVIQCMOAMX-UHFFFAOYSA-N
XLogP1.82
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-3-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
CID 115979073
3,4-dimethyl-5-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
CID 115979068
4-[(4-iodophenyl)methylsulfonyl]benzoic acid
CID 65478427
4-prop-2-ynylsulfonylbenzoic acid
CID 43140558
4-[(4-methylphenyl)methylsulfonyl]benzoic acid
CID 24705378
6-oxo-1-(1,3-thiazol-5-ylmethyl)pyridine-3-carboxylic acid
CID 112641073
4-[(3,5-dimethylphenyl)methylsulfonyl]benzoic acid
CID 61030223
4-chloro-3-[2-(1,3-thiazol-5-yl)ethylsulfamoyl]benzoic acid
CID 110717619
4-[(1-methylpyrazol-3-yl)methylsulfonyl]benzoic acid
CID 82865282
4-(2-pyridin-3-ylethylsulfonyl)benzoic acid
CID 63262552
(2S)-2-hydroxy-3-(1,3-thiazol-5-yl)propanoic acid
CID 124595713
5-(1,3-thiazol-5-ylmethylcarbamoyl)pyridine-2-carboxylic acid
CID 113429061

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid (CID 112640645) is 4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)Cc2cncs2)cc1.
What is the InChIKey of 4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid?
The InChIKey is ZEZYLVIQCMOAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO4S2/c13-11(14)8-1-3-10(4-2-8)18(15,16)6-9-5-12-7-17-9/h1-5,7H,6H2,(H,13,14).
What are the key properties of 4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid?
4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid has a molecular weight of 283.33 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 112640645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).