(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

C24H28BrN3O3S — CID 43961299

About (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide

(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 43961299) has the molecular formula C24H28BrN3O3S and a molecular weight of 518.48 g/mol. Its IUPAC name is (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• PubChem CID: 43961299
• Molecular Formula: C24H28BrN3O3S
• Molecular Weight: 518.48 g/mol
• Exact Mass: 517.10
• IUPAC Name: (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
• SMILES: CCN(CC)CCN(C(=O)/C=C/c1ccc(OC)c(OC)c1)c1nc2ccc(Br)cc2s1
• InChI: InChI=1S/C24H28BrN3O3S/c1-5-27(6-2)13-14-28(24-26-19-10-9-18(25)16-22(19)32-24)23(29)12-8-17-7-11-20(30-3)21(15-17)31-4/h7-12,15-16H,5-6,13-14H2,1-4H3/b12-8+
• InChIKey: MKDXNVQVIMZOED-XYOKQWHBSA-N
• XLogP: 5.46
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.48
LogP ≤ 5	5.46
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-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 43961299) is (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is CCN(CC)CCN(C(=O)/C=C/c1ccc(OC)c(OC)c1)c1nc2ccc(Br)cc2s1.

What is the InChIKey of (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

The InChIKey is MKDXNVQVIMZOED-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H28BrN3O3S/c1-5-27(6-2)13-14-28(24-26-19-10-9-18(25)16-22(19)32-24)23(29)12-8-17-7-11-20(30-3)21(15-17)31-4/h7-12,15-16H,5-6,13-14H2,1-4H3/b12-8+.

What are the key properties of (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide?

(E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 518.48 g/mol, XLogP of 5.46, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-bromo-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 43961299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).