(E)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

C24H28ClN3O2S — CID 43960301

About (E)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (PubChem CID 43960301) has the molecular formula C24H28ClN3O2S and a molecular weight of 458.03 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
• PubChem CID: 43960301
• Molecular Formula: C24H28ClN3O2S
• Molecular Weight: 458.03 g/mol
• Exact Mass: 457.16
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide
• SMILES: CCN(CC)CCN(C(=O)/C=C/c1ccccc1Cl)c1nc2c(OC)ccc(C)c2s1
• InChI: InChI=1S/C24H28ClN3O2S/c1-5-27(6-2)15-16-28(21(29)14-12-18-9-7-8-10-19(18)25)24-26-22-20(30-4)13-11-17(3)23(22)31-24/h7-14H,5-6,15-16H2,1-4H3/b14-12+
• InChIKey: PMGSOLZAPDPNPI-WYMLVPIESA-N
• XLogP: 5.65
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.03
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The IUPAC name of (E)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide (CID 43960301) is (E)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is CCN(CC)CCN(C(=O)/C=C/c1ccccc1Cl)c1nc2c(OC)ccc(C)c2s1.

What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

The InChIKey is PMGSOLZAPDPNPI-WYMLVPIESA-N. The full InChI is InChI=1S/C24H28ClN3O2S/c1-5-27(6-2)15-16-28(21(29)14-12-18-9-7-8-10-19(18)25)24-26-22-20(30-4)13-11-17(3)23(22)31-24/h7-14H,5-6,15-16H2,1-4H3/b14-12+.

What are the key properties of (E)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide?

(E)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide has a molecular weight of 458.03 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 43960301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).