4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid

C14H15NO4S2 — CID 83967214

IUPAC4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1ccc(-c2csc(C(=O)O)n2)cc1
InChIInChI=1S/C14H15NO4S2/c1-9(2)21(18,19)8-10-3-5-11(6-4-10)12-7-20-13(15-12)14(16)17/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyORGHYUBCSUUUKM-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.83
Rot. Bonds5

About 4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid

4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid (PubChem CID 83967214) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is 4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid
PubChem CID83967214
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Name4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1ccc(-c2csc(C(=O)O)n2)cc1
InChIInChI=1S/C14H15NO4S2/c1-9(2)21(18,19)8-10-3-5-11(6-4-10)12-7-20-13(15-12)14(16)17/h3-7,9H,8H2,1-2H3,(H,16,17)
InChIKeyORGHYUBCSUUUKM-UHFFFAOYSA-N
XLogP2.83
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-phenylphenyl)-1,3-thiazole-2-carboxylic acid
CID 79567342
1-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethanone
CID 63523872
4-(3-carboxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 18548742
4-(3-cyano-4-propan-2-yloxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 175843856
1-[4-(4-iodophenyl)-1,3-thiazol-2-yl]ethanone
CID 104623092
4-(methylsulfonylmethyl)-1,3-thiazole-2-carboxylic acid
CID 61023178
4-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]benzoic acid
CID 59807342
4-[2-(2-methylpropyl)-1,3-thiazol-4-yl]benzoic acid
CID 58256826
ethyl 4-(4-hydroxyphenyl)-1,3-thiazole-2-carboxylate
CID 175364490
4-(3-chloro-4-fluorophenyl)-1,3-thiazole-2-carboxylic acid
CID 79566531
2-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]sulfonyl]acetic acid
CID 141124885
2-methyl-3-[methyl-(4-phenyl-1,3-thiazole-2-carbonyl)amino]propanoic acid
CID 122111573

Frequently Asked Questions

What is the IUPAC name of 4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid?
The IUPAC name of 4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid (CID 83967214) is 4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid.
What is the SMILES notation for 4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid?
The canonical SMILES for 4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid is CC(C)S(=O)(=O)Cc1ccc(-c2csc(C(=O)O)n2)cc1.
What is the InChIKey of 4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid?
The InChIKey is ORGHYUBCSUUUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-9(2)21(18,19)8-10-3-5-11(6-4-10)12-7-20-13(15-12)14(16)17/h3-7,9H,8H2,1-2H3,(H,16,17).
What are the key properties of 4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid?
4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid has a molecular weight of 325.41 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(propan-2-ylsulfonylmethyl)phenyl]-1,3-thiazole-2-carboxylic acid is sourced from PubChem (CID 83967214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).