1-chloro-3-(1,3-thiazol-2-yl)propan-2-one

C6H6ClNOS — CID 58516400

IUPAC1-chloro-3-(1,3-thiazol-2-yl)propan-2-one
SMILESO=C(CCl)Cc1nccs1
InChIInChI=1S/C6H6ClNOS/c7-4-5(9)3-6-8-1-2-10-6/h1-2H,3-4H2
InChIKeyMVFDWZDGZSFSKD-UHFFFAOYSA-N
MW175.64 g/mol
LogP1.49
Rot. Bonds3

About 1-chloro-3-(1,3-thiazol-2-yl)propan-2-one

1-chloro-3-(1,3-thiazol-2-yl)propan-2-one (PubChem CID 58516400) has the molecular formula C6H6ClNOS and a molecular weight of 175.64 g/mol. Its IUPAC name is 1-chloro-3-(1,3-thiazol-2-yl)propan-2-one.

Molecular Properties

Compound Name1-chloro-3-(1,3-thiazol-2-yl)propan-2-one
PubChem CID58516400
Molecular FormulaC6H6ClNOS
Molecular Weight175.64 g/mol
Exact Mass174.99
IUPAC Name1-chloro-3-(1,3-thiazol-2-yl)propan-2-one
SMILESO=C(CCl)Cc1nccs1
InChIInChI=1S/C6H6ClNOS/c7-4-5(9)3-6-8-1-2-10-6/h1-2H,3-4H2
InChIKeyMVFDWZDGZSFSKD-UHFFFAOYSA-N
XLogP1.49
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.64
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-chloro-3-(1,3-thiazol-2-yl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(1,3-thiazol-2-yl)propan-2-one?
The IUPAC name of 1-chloro-3-(1,3-thiazol-2-yl)propan-2-one (CID 58516400) is 1-chloro-3-(1,3-thiazol-2-yl)propan-2-one.
What is the SMILES notation for 1-chloro-3-(1,3-thiazol-2-yl)propan-2-one?
The canonical SMILES for 1-chloro-3-(1,3-thiazol-2-yl)propan-2-one is O=C(CCl)Cc1nccs1.
What is the InChIKey of 1-chloro-3-(1,3-thiazol-2-yl)propan-2-one?
The InChIKey is MVFDWZDGZSFSKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClNOS/c7-4-5(9)3-6-8-1-2-10-6/h1-2H,3-4H2.
What are the key properties of 1-chloro-3-(1,3-thiazol-2-yl)propan-2-one?
1-chloro-3-(1,3-thiazol-2-yl)propan-2-one has a molecular weight of 175.64 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(1,3-thiazol-2-yl)propan-2-one is sourced from PubChem (CID 58516400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).