N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide

C20H19Cl2N3OS — CID 74757509

About N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide

N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide (PubChem CID 74757509) has the molecular formula C20H19Cl2N3OS and a molecular weight of 420.37 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide
• PubChem CID: 74757509
• Molecular Formula: C20H19Cl2N3OS
• Molecular Weight: 420.37 g/mol
• Exact Mass: 419.06
• IUPAC Name: N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide
• SMILES: CN(C)CCN(C(=O)C=Cc1ccccc1Cl)c1nc2c(Cl)cccc2s1
• InChI: InChI=1S/C20H19Cl2N3OS/c1-24(2)12-13-25(18(26)11-10-14-6-3-4-7-15(14)21)20-23-19-16(22)8-5-9-17(19)27-20/h3-11H,12-13H2,1-2H3
• InChIKey: VMHQKFXNPIFNGR-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.37
LogP ≤ 5	5.21
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 N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide?

The IUPAC name of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide (CID 74757509) is N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide.

What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide?

The canonical SMILES for N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide is CN(C)CCN(C(=O)C=Cc1ccccc1Cl)c1nc2c(Cl)cccc2s1.

What is the InChIKey of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide?

The InChIKey is VMHQKFXNPIFNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3OS/c1-24(2)12-13-25(18(26)11-10-14-6-3-4-7-15(14)21)20-23-19-16(22)8-5-9-17(19)27-20/h3-11H,12-13H2,1-2H3.

What are the key properties of N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide?

N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide has a molecular weight of 420.37 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chloro-1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)-N-[2-(dimethylamino)ethyl]prop-2-enamide is sourced from PubChem (CID 74757509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).