2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride

C12H7Cl2NO2S — CID 87737222

IUPAC2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride
SMILESO=C(Cl)C(=O)c1nc(Cc2cccc(Cl)c2)cs1
InChIInChI=1S/C12H7Cl2NO2S/c13-8-3-1-2-7(4-8)5-9-6-18-12(15-9)10(16)11(14)17/h1-4,6H,5H2
InChIKeyADEKLSHVOVFQAF-UHFFFAOYSA-N
MW300.17 g/mol
LogP3.34
Rot. Bonds4

About 2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride

2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride (PubChem CID 87737222) has the molecular formula C12H7Cl2NO2S and a molecular weight of 300.17 g/mol. Its IUPAC name is 2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride.

Molecular Properties

Compound Name2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride
PubChem CID87737222
Molecular FormulaC12H7Cl2NO2S
Molecular Weight300.17 g/mol
Exact Mass298.96
IUPAC Name2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride
SMILESO=C(Cl)C(=O)c1nc(Cc2cccc(Cl)c2)cs1
InChIInChI=1S/C12H7Cl2NO2S/c13-8-3-1-2-7(4-8)5-9-6-18-12(15-9)10(16)11(14)17/h1-4,6H,5H2
InChIKeyADEKLSHVOVFQAF-UHFFFAOYSA-N
XLogP3.34
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-[(3-chlorophenyl)methyl]-2-piperazin-1-yl-1,3-thiazole);hydrate;tetrahydrochloride
CID 21153249
4-[(3-chlorophenyl)sulfanylmethyl]-1,3-thiazole-2-carboxylic acid
CID 62645923
(Z)-4-[4-[(3-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-hydroxy-4-oxobut-2-enoic acid
CID 69138404
4-[(5-chloro-2-hydroxyphenyl)methyl]-1,3-thiazole-2-carboxamide
CID 59786529
2-[2-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-1,3-thiazol-4-yl]acetate
CID 9148071
N-(4-chloro-2-methylphenyl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide
CID 46427859
N-[2-(benzylamino)-2-oxoethyl]-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide
CID 39822412
methyl 2-[[2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetyl]-propan-2-ylamino]acetate
CID 112831071
2-[(3-chlorophenyl)methyl]thiophene-3-carboxylic acid
CID 71775413
2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-cyclopropyl-N-(thiophen-2-ylmethyl)acetamide
CID 55670377
2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(4-propan-2-yloxyphenyl)acetamide
CID 55796894
N-(2-tert-butyl-5-methylpyrazol-3-yl)-2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]acetamide
CID 55796237

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride?
The IUPAC name of 2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride (CID 87737222) is 2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride.
What is the SMILES notation for 2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride?
The canonical SMILES for 2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride is O=C(Cl)C(=O)c1nc(Cc2cccc(Cl)c2)cs1.
What is the InChIKey of 2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride?
The InChIKey is ADEKLSHVOVFQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2NO2S/c13-8-3-1-2-7(4-8)5-9-6-18-12(15-9)10(16)11(14)17/h1-4,6H,5H2.
What are the key properties of 2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride?
2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride has a molecular weight of 300.17 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-chlorophenyl)methyl]-1,3-thiazol-2-yl]-2-oxoacetyl chloride is sourced from PubChem (CID 87737222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).