2-(4-chloro-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid

C9H12ClNO4S — CID 171893885

IUPAC2-(4-chloro-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(O)C(O)CCCl)sc1C(=O)O
InChIInChI=1S/C9H12ClNO4S/c1-4-7(9(14)15)16-8(11-4)6(13)5(12)2-3-10/h5-6,12-13H,2-3H2,1H3,(H,14,15)
InChIKeyHRJBMDHPXVQDLL-UHFFFAOYSA-N
MW265.72 g/mol
LogP1.17
Rot. Bonds5

About 2-(4-chloro-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid

2-(4-chloro-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 171893885) has the molecular formula C9H12ClNO4S and a molecular weight of 265.72 g/mol. Its IUPAC name is 2-(4-chloro-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID171893885
Molecular FormulaC9H12ClNO4S
Molecular Weight265.72 g/mol
Exact Mass265.02
IUPAC Name2-(4-chloro-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(C(O)C(O)CCCl)sc1C(=O)O
InChIInChI=1S/C9H12ClNO4S/c1-4-7(9(14)15)16-8(11-4)6(13)5(12)2-3-10/h5-6,12-13H,2-3H2,1H3,(H,14,15)
InChIKeyHRJBMDHPXVQDLL-UHFFFAOYSA-N
XLogP1.17
TPSA90.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.72
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(4-acetylsulfanyl-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 171875969
2-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 170832200
2-[1-(diethylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82024576
2-chloro-4-methyl-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 67684501
2,4-dimethyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933494
2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154755
2-[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9158618
2-[cyclohexyl(ethoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 116744696
2-acetyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 71522241
2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19885502
ethyl 2-(2-cyano-1,2-dihydroxyethyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 171870897
2-[1-[(1-benzyl-5-ethylpyrazole-4-carbonyl)amino]ethyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 120537627

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-(4-chloro-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid (CID 171893885) is 2-(4-chloro-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-(4-chloro-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(C(O)C(O)CCCl)sc1C(=O)O.
What is the InChIKey of 2-(4-chloro-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is HRJBMDHPXVQDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO4S/c1-4-7(9(14)15)16-8(11-4)6(13)5(12)2-3-10/h5-6,12-13H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-(4-chloro-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid?
2-(4-chloro-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 265.72 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1,2-dihydroxybutyl)-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 171893885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).