N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C24H29N3O6S2 — CID 74908601

About N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 74908601) has the molecular formula C24H29N3O6S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• PubChem CID: 74908601
• Molecular Formula: C24H29N3O6S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.15
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
• SMILES: COc1cc(C=CC(=O)N(CCN(C)C)c2nc3ccc(S(C)(=O)=O)cc3s2)cc(OC)c1OC
• InChI: InChI=1S/C24H29N3O6S2/c1-26(2)11-12-27(24-25-18-9-8-17(35(6,29)30)15-21(18)34-24)22(28)10-7-16-13-19(31-3)23(33-5)20(14-16)32-4/h7-10,13-15H,11-12H2,1-6H3
• InChIKey: XVHCFJVVJGQBTN-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 98.27 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 74908601) is N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)N(CCN(C)C)c2nc3ccc(S(C)(=O)=O)cc3s2)cc(OC)c1OC.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

The InChIKey is XVHCFJVVJGQBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S2/c1-26(2)11-12-27(24-25-18-9-8-17(35(6,29)30)15-21(18)34-24)22(28)10-7-16-13-19(31-3)23(33-5)20(14-16)32-4/h7-10,13-15H,11-12H2,1-6H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?

N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 519.65 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 74908601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).