(E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

C24H20ClN3OS — CID 41016688

IUPAC(E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCc1cc2nc(N(Cc3cccnc3)C(=O)/C=C/c3ccccc3Cl)sc2cc1C
InChIInChI=1S/C24H20ClN3OS/c1-16-12-21-22(13-17(16)2)30-24(27-21)28(15-18-6-5-11-26-14-18)23(29)10-9-19-7-3-4-8-20(19)25/h3-14H,15H2,1-2H3/b10-9+
InChIKeySSLZFSVGXRJJEU-MDZDMXLPSA-N
MW433.96 g/mol
LogP6.21
Rot. Bonds5

About (E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (PubChem CID 41016688) has the molecular formula C24H20ClN3OS and a molecular weight of 433.96 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
PubChem CID41016688
Molecular FormulaC24H20ClN3OS
Molecular Weight433.96 g/mol
Exact Mass433.10
IUPAC Name(E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
SMILESCc1cc2nc(N(Cc3cccnc3)C(=O)/C=C/c3ccccc3Cl)sc2cc1C
InChIInChI=1S/C24H20ClN3OS/c1-16-12-21-22(13-17(16)2)30-24(27-21)28(15-18-6-5-11-26-14-18)23(29)10-9-19-7-3-4-8-20(19)25/h3-14H,15H2,1-2H3/b10-9+
InChIKeySSLZFSVGXRJJEU-MDZDMXLPSA-N
XLogP6.21
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.96
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide 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

3-(2-chlorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 71961923
(E)-3-(2-chlorophenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40983508
(E)-3-(1,3-benzodioxol-5-yl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 43968052
(E)-3-(2-chlorophenyl)-N-(4-propan-2-yl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 16841767
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 43968066
(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-phenyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 18572562
2-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40995614
N-(6-methyl-1,3-benzothiazol-2-yl)-2-(3-methylphenyl)-N-(pyridin-3-ylmethyl)acetamide
CID 43967247
(E)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N-(pyridin-3-ylmethyl)-3-thiophen-2-ylprop-2-enamide
CID 18572567
(E)-N-benzyl-3-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 41115408
N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)acetamide
CID 43968032
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(5-nitrothiophen-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 40983297

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide (CID 41016688) is (E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is Cc1cc2nc(N(Cc3cccnc3)C(=O)/C=C/c3ccccc3Cl)sc2cc1C.
What is the InChIKey of (E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
The InChIKey is SSLZFSVGXRJJEU-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H20ClN3OS/c1-16-12-21-22(13-17(16)2)30-24(27-21)28(15-18-6-5-11-26-14-18)23(29)10-9-19-7-3-4-8-20(19)25/h3-14H,15H2,1-2H3/b10-9+.
What are the key properties of (E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide?
(E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide has a molecular weight of 433.96 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide is sourced from PubChem (CID 41016688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).