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

C18H11ClN2O3S — CID 9448007

IUPAC(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1csc(-c2ccc(Cl)cc2)n1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H11ClN2O3S/c19-13-7-5-12(6-8-13)18-20-14(11-25-18)9-10-17(22)15-3-1-2-4-16(15)21(23)24/h1-11H/b10-9+
InChIKeyAQSDTLLFTBZFPK-MDZDMXLPSA-N
MW370.82 g/mol
LogP5.27
Rot. Bonds5

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

(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one (PubChem CID 9448007) has the molecular formula C18H11ClN2O3S and a molecular weight of 370.82 g/mol. Its IUPAC name is (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one
PubChem CID9448007
Molecular FormulaC18H11ClN2O3S
Molecular Weight370.82 g/mol
Exact Mass370.02
IUPAC Name(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1csc(-c2ccc(Cl)cc2)n1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H11ClN2O3S/c19-13-7-5-12(6-8-13)18-20-14(11-25-18)9-10-17(22)15-3-1-2-4-16(15)21(23)24/h1-11H/b10-9+
InChIKeyAQSDTLLFTBZFPK-MDZDMXLPSA-N
XLogP5.27
TPSA73.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.82
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)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
2-(4-chlorophenyl)-4-[(E)-2-nitroethenyl]-1,3-thiazole
CID 153354646
(E)-3-(4-bromothiophen-2-yl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 9447990
(E)-1-(1,3-benzodioxol-5-yl)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]prop-2-en-1-one
CID 8858555
2-(4-chlorophenyl)-N-[(2-nitrophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 55798911
(E)-3-(2-fluorophenyl)-1-(2-nitrophenyl)prop-2-en-1-one
CID 19561003
1-(4-hydroxyphenyl)-3-(2-phenyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 163050348
2-(4-chlorophenyl)-1,3-thiazole-4-carbaldehyde
CID 2115215
2-chloro-N'-[(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]benzohydrazide
CID 24531755
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzohydrazide;hydrobromide
CID 72698043
(E)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(2-nitrophenyl)prop-2-en-1-one
CID 23653024
3-(methylamino)-1-(2-nitrophenyl)prop-2-en-1-one
CID 75609461

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one (CID 9448007) is (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1csc(-c2ccc(Cl)cc2)n1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one?
The InChIKey is AQSDTLLFTBZFPK-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H11ClN2O3S/c19-13-7-5-12(6-8-13)18-20-14(11-25-18)9-10-17(22)15-3-1-2-4-16(15)21(23)24/h1-11H/b10-9+.
What are the key properties of (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one?
(E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one has a molecular weight of 370.82 g/mol, XLogP of 5.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-1-(2-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 9448007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).