(E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one

C19H12ClNO3S — CID 8858555

IUPAC(E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1csc(-c2ccc(Cl)cc2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H12ClNO3S/c20-14-4-1-12(2-5-14)19-21-15(10-25-19)6-7-16(22)13-3-8-17-18(9-13)24-11-23-17/h1-10H,11H2/b7-6+
InChIKeyZBYGMEMEPZIXFE-VOTSOKGWSA-N
MW369.83 g/mol
LogP5.09
Rot. Bonds4

About (E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one

(E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one (PubChem CID 8858555) has the molecular formula C19H12ClNO3S and a molecular weight of 369.83 g/mol. Its IUPAC name is (E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one
PubChem CID8858555
Molecular FormulaC19H12ClNO3S
Molecular Weight369.83 g/mol
Exact Mass369.02
IUPAC Name(E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1csc(-c2ccc(Cl)cc2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C19H12ClNO3S/c20-14-4-1-12(2-5-14)19-21-15(10-25-19)6-7-16(22)13-3-8-17-18(9-13)24-11-23-17/h1-10H,11H2/b7-6+
InChIKeyZBYGMEMEPZIXFE-VOTSOKGWSA-N
XLogP5.09
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.83
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]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

Related Compounds

(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-enoic acid
CID 5376329
N-[4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]-1,3-thiazol-2-yl]-N-phenylacetamide
CID 8858552
2-(1,3-benzodioxol-5-yl)-1,3-thiazole-4-carbaldehyde
CID 50990810
(E)-3-(1,3-benzodioxol-5-ylamino)-1-(4-chlorophenyl)prop-2-en-1-one
CID 126068137
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 38041240
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
CID 75364917
(E)-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831867
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
2-(1,3-benzodioxol-5-yl)-4-chloro-1,3-thiazole
CID 116892273
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 9448007
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carbohydrazide
CID 11740089

Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one (CID 8858555) is (E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one is O=C(/C=C/c1csc(-c2ccc(Cl)cc2)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one?
The InChIKey is ZBYGMEMEPZIXFE-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H12ClNO3S/c20-14-4-1-12(2-5-14)19-21-15(10-25-19)6-7-16(22)13-3-8-17-18(9-13)24-11-23-17/h1-10H,11H2/b7-6+.
What are the key properties of (E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one?
(E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one has a molecular weight of 369.83 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 8858555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).