(E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide

C24H28ClN3O3S — CID 43964779

About (E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide

(E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide (PubChem CID 43964779) has the molecular formula C24H28ClN3O3S and a molecular weight of 474.03 g/mol. Its IUPAC name is (E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide
• PubChem CID: 43964779
• Molecular Formula: C24H28ClN3O3S
• Molecular Weight: 474.03 g/mol
• Exact Mass: 473.15
• IUPAC Name: (E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide
• SMILES: COc1ccc(/C=C/C(=O)N(CCCN(C)C)c2nc3c(C)c(Cl)ccc3s2)cc1OC
• InChI: InChI=1S/C24H28ClN3O3S/c1-16-18(25)9-11-21-23(16)26-24(32-21)28(14-6-13-27(2)3)22(29)12-8-17-7-10-19(30-4)20(15-17)31-5/h7-12,15H,6,13-14H2,1-5H3/b12-8+
• InChIKey: GGDCPCAJHFLTKH-XYOKQWHBSA-N
• XLogP: 5.27
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.03
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide?

The IUPAC name of (E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide (CID 43964779) is (E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide.

What is the SMILES notation for (E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide?

The canonical SMILES for (E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide is COc1ccc(/C=C/C(=O)N(CCCN(C)C)c2nc3c(C)c(Cl)ccc3s2)cc1OC.

What is the InChIKey of (E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide?

The InChIKey is GGDCPCAJHFLTKH-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H28ClN3O3S/c1-16-18(25)9-11-21-23(16)26-24(32-21)28(14-6-13-27(2)3)22(29)12-8-17-7-10-19(30-4)20(15-17)31-5/h7-12,15H,6,13-14H2,1-5H3/b12-8+.

What are the key properties of (E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide?

(E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide has a molecular weight of 474.03 g/mol, XLogP of 5.27, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide is sourced from PubChem (CID 43964779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).