(E)-1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one

C14H13ClN2OS — CID 6066471

IUPAC(E)-1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C14H13ClN2OS/c1-17(2)7-6-12(18)13-9-16-14(19-13)10-4-3-5-11(15)8-10/h3-9H,1-2H3/b7-6+
InChIKeyBBRPNJVXRXNSIN-VOTSOKGWSA-N
MW292.79 g/mol
LogP3.72
Rot. Bonds4

About (E)-1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one

(E)-1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 6066471) has the molecular formula C14H13ClN2OS and a molecular weight of 292.79 g/mol. Its IUPAC name is (E)-1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID6066471
Molecular FormulaC14H13ClN2OS
Molecular Weight292.79 g/mol
Exact Mass292.04
IUPAC Name(E)-1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one
SMILESCN(C)/C=C/C(=O)c1cnc(-c2cccc(Cl)c2)s1
InChIInChI=1S/C14H13ClN2OS/c1-17(2)7-6-12(18)13-9-16-14(19-13)10-4-3-5-11(15)8-10/h3-9H,1-2H3/b7-6+
InChIKeyBBRPNJVXRXNSIN-VOTSOKGWSA-N
XLogP3.72
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.79
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-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 (E)-1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one (CID 6066471) is (E)-1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one is CN(C)/C=C/C(=O)c1cnc(-c2cccc(Cl)c2)s1.
What is the InChIKey of (E)-1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is BBRPNJVXRXNSIN-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H13ClN2OS/c1-17(2)7-6-12(18)13-9-16-14(19-13)10-4-3-5-11(15)8-10/h3-9H,1-2H3/b7-6+.
What are the key properties of (E)-1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 292.79 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-(3-chlorophenyl)-1,3-thiazol-5-yl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 6066471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).