N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

C23H26N4O5S2 — CID 74769053

About N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 74769053) has the molecular formula C23H26N4O5S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 74769053
• Molecular Formula: C23H26N4O5S2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.13
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
• SMILES: CCN(CC)CCN(C(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1nc2c(S(C)(=O)=O)cccc2s1
• InChI: InChI=1S/C23H26N4O5S2/c1-4-25(5-2)15-16-26(21(28)14-11-17-9-12-18(13-10-17)27(29)30)23-24-22-19(33-23)7-6-8-20(22)34(3,31)32/h6-14H,4-5,15-16H2,1-3H3
• InChIKey: JBXSDAKGVJGEKP-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 113.72 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 74769053) is N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is CCN(CC)CCN(C(=O)C=Cc1ccc([N+](=O)[O-])cc1)c1nc2c(S(C)(=O)=O)cccc2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is JBXSDAKGVJGEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S2/c1-4-25(5-2)15-16-26(21(28)14-11-17-9-12-18(13-10-17)27(29)30)23-24-22-19(33-23)7-6-8-20(22)34(3,31)32/h6-14H,4-5,15-16H2,1-3H3.

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

N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 502.62 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 74769053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).