2,4-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid

C14H15NO4S2 — CID 63020130

IUPAC2,4-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
SMILESCc1ncc(CS(=O)(=O)c2cc(C(=O)O)c(C)cc2C)s1
InChIInChI=1S/C14H15NO4S2/c1-8-4-9(2)13(5-12(8)14(16)17)21(18,19)7-11-6-15-10(3)20-11/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyNYRXIOKQBVGVCE-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.74
Rot. Bonds4

About 2,4-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid

2,4-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid (PubChem CID 63020130) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2,4-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
PubChem CID63020130
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Name2,4-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
SMILESCc1ncc(CS(=O)(=O)c2cc(C(=O)O)c(C)cc2C)s1
InChIInChI=1S/C14H15NO4S2/c1-8-4-9(2)13(5-12(8)14(16)17)21(18,19)7-11-6-15-10(3)20-11/h4-6H,7H2,1-3H3,(H,16,17)
InChIKeyNYRXIOKQBVGVCE-UHFFFAOYSA-N
XLogP2.74
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-fluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
CID 63019066
2-bromo-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
CID 63019067
2,6-difluoro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid
CID 63019781
2,4-dimethyl-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43316974
5-(2-ethoxyethylsulfonyl)-2,4-dimethylbenzoic acid
CID 43457325
5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid
CID 107007621
4-[(2-methyl-1,3-thiazol-5-yl)methylamino]benzoic acid
CID 60941885
3-bromo-4-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61281998
4-chloro-3-[(2-methyl-1,3-thiazol-5-yl)methylsulfamoyl]benzoic acid
CID 61282376
5-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]-2,4-dimethylbenzoic acid
CID 107215536
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzotriazole-4-carboxylic acid
CID 115541792
5-iodo-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]benzoic acid
CID 82995712

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid?
The IUPAC name of 2,4-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid (CID 63020130) is 2,4-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 2,4-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid?
The canonical SMILES for 2,4-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid is Cc1ncc(CS(=O)(=O)c2cc(C(=O)O)c(C)cc2C)s1.
What is the InChIKey of 2,4-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid?
The InChIKey is NYRXIOKQBVGVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-8-4-9(2)13(5-12(8)14(16)17)21(18,19)7-11-6-15-10(3)20-11/h4-6H,7H2,1-3H3,(H,16,17).
What are the key properties of 2,4-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid?
2,4-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid has a molecular weight of 325.41 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 63020130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).