4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid

C9H12ClNO2S — CID 19885510

IUPAC4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1nc(CCl)sc1C(=O)O
InChIInChI=1S/C9H12ClNO2S/c1-2-3-4-6-8(9(12)13)14-7(5-10)11-6/h2-5H2,1H3,(H,12,13)
InChIKeyKVANPPLNJVGXOJ-UHFFFAOYSA-N
MW233.72 g/mol
LogP2.92
Rot. Bonds5

About 4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid

4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 19885510) has the molecular formula C9H12ClNO2S and a molecular weight of 233.72 g/mol. Its IUPAC name is 4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid
PubChem CID19885510
Molecular FormulaC9H12ClNO2S
Molecular Weight233.72 g/mol
Exact Mass233.03
IUPAC Name4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid
SMILESCCCCc1nc(CCl)sc1C(=O)O
InChIInChI=1S/C9H12ClNO2S/c1-2-3-4-6-8(9(12)13)14-7(5-10)11-6/h2-5H2,1H3,(H,12,13)
InChIKeyKVANPPLNJVGXOJ-UHFFFAOYSA-N
XLogP2.92
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.72
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid (CID 19885510) is 4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid is CCCCc1nc(CCl)sc1C(=O)O.
What is the InChIKey of 4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is KVANPPLNJVGXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClNO2S/c1-2-3-4-6-8(9(12)13)14-7(5-10)11-6/h2-5H2,1H3,(H,12,13).
What are the key properties of 4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid?
4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 233.72 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 19885510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).