(E)-3-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl chloride

C12H6Cl2FNOS — CID 86723301

IUPAC(E)-3-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1csc(-c2c(F)cccc2Cl)n1
InChIInChI=1S/C12H6Cl2FNOS/c13-8-2-1-3-9(15)11(8)12-16-7(6-18-12)4-5-10(14)17/h1-6H/b5-4+
InChIKeyBEKOSXWCXKDYFW-SNAWJCMRSA-N
MW302.16 g/mol
LogP4.38
Rot. Bonds3

About (E)-3-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl chloride

(E)-3-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl chloride (PubChem CID 86723301) has the molecular formula C12H6Cl2FNOS and a molecular weight of 302.16 g/mol. Its IUPAC name is (E)-3-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl chloride.

Molecular Properties

Compound Name(E)-3-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl chloride
PubChem CID86723301
Molecular FormulaC12H6Cl2FNOS
Molecular Weight302.16 g/mol
Exact Mass300.95
IUPAC Name(E)-3-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl chloride
SMILESO=C(Cl)/C=C/c1csc(-c2c(F)cccc2Cl)n1
InChIInChI=1S/C12H6Cl2FNOS/c13-8-2-1-3-9(15)11(8)12-16-7(6-18-12)4-5-10(14)17/h1-6H/b5-4+
InChIKeyBEKOSXWCXKDYFW-SNAWJCMRSA-N
XLogP4.38
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl chloride 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 (E)-3-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl chloride?
The IUPAC name of (E)-3-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl chloride (CID 86723301) is (E)-3-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl chloride.
What is the SMILES notation for (E)-3-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl chloride?
The canonical SMILES for (E)-3-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl chloride is O=C(Cl)/C=C/c1csc(-c2c(F)cccc2Cl)n1.
What is the InChIKey of (E)-3-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl chloride?
The InChIKey is BEKOSXWCXKDYFW-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H6Cl2FNOS/c13-8-2-1-3-9(15)11(8)12-16-7(6-18-12)4-5-10(14)17/h1-6H/b5-4+.
What are the key properties of (E)-3-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl chloride?
(E)-3-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl chloride has a molecular weight of 302.16 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-chloro-6-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl chloride is sourced from PubChem (CID 86723301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).