(Z)-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

C24H28N4O3S — CID 41346322

About (Z)-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide

(Z)-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 41346322) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is (Z)-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 41346322
• Molecular Formula: C24H28N4O3S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.19
• IUPAC Name: (Z)-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
• SMILES: CCN(CC)CCN(C(=O)/C=C\c1ccc([N+](=O)[O-])cc1)c1nc2c(C)cc(C)cc2s1
• InChI: InChI=1S/C24H28N4O3S/c1-5-26(6-2)13-14-27(24-25-23-18(4)15-17(3)16-21(23)32-24)22(29)12-9-19-7-10-20(11-8-19)28(30)31/h7-12,15-16H,5-6,13-14H2,1-4H3/b12-9-
• InChIKey: USYMQFPMGYOCOC-XFXZXTDPSA-N
• XLogP: 5.21
• TPSA: 79.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 (Z)-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (Z)-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide (CID 41346322) is (Z)-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide.

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

The canonical SMILES for (Z)-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is CCN(CC)CCN(C(=O)/C=C\c1ccc([N+](=O)[O-])cc1)c1nc2c(C)cc(C)cc2s1.

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

The InChIKey is USYMQFPMGYOCOC-XFXZXTDPSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-5-26(6-2)13-14-27(24-25-23-18(4)15-17(3)16-21(23)32-24)22(29)12-9-19-7-10-20(11-8-19)28(30)31/h7-12,15-16H,5-6,13-14H2,1-4H3/b12-9-.

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

(Z)-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 452.58 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 41346322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).