(Z)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide

C23H19N3O4S — CID 30710209

About (Z)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide

(Z)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 30710209) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is (Z)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 30710209
• Molecular Formula: C23H19N3O4S
• Molecular Weight: 433.49 g/mol
• Exact Mass: 433.11
• IUPAC Name: (Z)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide
• SMILES: Cc1ccc(C)c2sc(N(Cc3ccco3)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc12
• InChI: InChI=1S/C23H19N3O4S/c1-15-5-6-16(2)22-21(15)24-23(31-22)25(14-19-4-3-13-30-19)20(27)12-9-17-7-10-18(11-8-17)26(28)29/h3-13H,14H2,1-2H3/b12-9-
• InChIKey: WEORRDVNALLROM-XFXZXTDPSA-N
• XLogP: 5.66
• TPSA: 89.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.49
LogP ≤ 5	5.66
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-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (Z)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide (CID 30710209) is (Z)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (Z)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for (Z)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide is Cc1ccc(C)c2sc(N(Cc3ccco3)C(=O)/C=C\c3ccc([N+](=O)[O-])cc3)nc12.

What is the InChIKey of (Z)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is WEORRDVNALLROM-XFXZXTDPSA-N. The full InChI is InChI=1S/C23H19N3O4S/c1-15-5-6-16(2)22-21(15)24-23(31-22)25(14-19-4-3-13-30-19)20(27)12-9-17-7-10-18(11-8-17)26(28)29/h3-13H,14H2,1-2H3/b12-9-.

What are the key properties of (Z)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide?

(Z)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 433.49 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-N-(furan-2-ylmethyl)-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 30710209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).