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

C13H13NO4S2 — CID 115979068

IUPAC3,4-dimethyl-5-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Cc2cncs2)c1C
InChIInChI=1S/C13H13NO4S2/c1-8-3-10(13(15)16)4-12(9(8)2)20(17,18)6-11-5-14-7-19-11/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyFDOIVYCIOUDYKP-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.43
Rot. Bonds4

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

3,4-dimethyl-5-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid (PubChem CID 115979068) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is 3,4-dimethyl-5-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name3,4-dimethyl-5-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
PubChem CID115979068
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Name3,4-dimethyl-5-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
SMILESCc1cc(C(=O)O)cc(S(=O)(=O)Cc2cncs2)c1C
InChIInChI=1S/C13H13NO4S2/c1-8-3-10(13(15)16)4-12(9(8)2)20(17,18)6-11-5-14-7-19-11/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyFDOIVYCIOUDYKP-UHFFFAOYSA-N
XLogP2.43
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.43
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-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid
CID 60874395
4-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid
CID 112640645
3,4-dimethyl-5-(pyridin-3-ylmethylsulfonyl)benzoic acid
CID 43323278
3-(5-hydroxypentylsulfonyl)-4,5-dimethylbenzoic acid
CID 62229233
3-butan-2-ylsulfonyl-4,5-dimethylbenzoic acid
CID 43140705
3,4-dimethyl-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
CID 115514460
3-[butan-2-yl(methyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 43272671
3-bromo-4-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfonyl]benzoic acid
CID 81480259
3,4-dimethyl-5-(1,3-thiazol-2-ylmethylsulfamoyl)benzoic acid
CID 61074119
3-[(3-amino-2-hydroxy-3-oxopropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 106168362
3,4-dimethyl-5-(oxan-4-ylsulfonyl)benzoic acid
CID 63934821

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid?
The IUPAC name of 3,4-dimethyl-5-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid (CID 115979068) is 3,4-dimethyl-5-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid.
What is the SMILES notation for 3,4-dimethyl-5-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid?
The canonical SMILES for 3,4-dimethyl-5-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid is Cc1cc(C(=O)O)cc(S(=O)(=O)Cc2cncs2)c1C.
What is the InChIKey of 3,4-dimethyl-5-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid?
The InChIKey is FDOIVYCIOUDYKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-8-3-10(13(15)16)4-12(9(8)2)20(17,18)6-11-5-14-7-19-11/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of 3,4-dimethyl-5-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid?
3,4-dimethyl-5-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid has a molecular weight of 311.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-(1,3-thiazol-5-ylmethylsulfonyl)benzoic acid is sourced from PubChem (CID 115979068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).