(E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

C23H17Cl2N3OS — CID 41319361

About (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide

(E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (PubChem CID 41319361) has the molecular formula C23H17Cl2N3OS and a molecular weight of 454.38 g/mol. Its IUPAC name is (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• PubChem CID: 41319361
• Molecular Formula: C23H17Cl2N3OS
• Molecular Weight: 454.38 g/mol
• Exact Mass: 453.05
• IUPAC Name: (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide
• SMILES: Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)/C=C/c3ccccc3Cl)nc12
• InChI: InChI=1S/C23H17Cl2N3OS/c1-15-12-17(24)13-20-22(15)27-23(30-20)28(14-18-7-4-5-11-26-18)21(29)10-9-16-6-2-3-8-19(16)25/h2-13H,14H2,1H3/b10-9+
• InChIKey: MVTWIIVDTCZDBY-MDZDMXLPSA-N
• XLogP: 6.55
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.38
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide (CID 41319361) is (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)/C=C/c3ccccc3Cl)nc12.

What is the InChIKey of (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

The InChIKey is MVTWIIVDTCZDBY-MDZDMXLPSA-N. The full InChI is InChI=1S/C23H17Cl2N3OS/c1-15-12-17(24)13-20-22(15)27-23(30-20)28(14-18-7-4-5-11-26-18)21(29)10-9-16-6-2-3-8-19(16)25/h2-13H,14H2,1H3/b10-9+.

What are the key properties of (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide?

(E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide has a molecular weight of 454.38 g/mol, XLogP of 6.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-(pyridin-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 41319361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).