(E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide

C20H17Cl2N3O4S — CID 43939205

About (E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 43939205) has the molecular formula C20H17Cl2N3O4S and a molecular weight of 466.35 g/mol. Its IUPAC name is (E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide
• PubChem CID: 43939205
• Molecular Formula: C20H17Cl2N3O4S
• Molecular Weight: 466.35 g/mol
• Exact Mass: 465.03
• IUPAC Name: (E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide
• SMILES: CCOCCn1/c(=N/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2cc(Cl)cc(Cl)c21
• InChI: InChI=1S/C20H17Cl2N3O4S/c1-2-29-10-9-24-19-16(22)11-14(21)12-17(19)30-20(24)23-18(26)8-5-13-3-6-15(7-4-13)25(27)28/h3-8,11-12H,2,9-10H2,1H3/b8-5+,23-20-
• InChIKey: QKECWHKWEJRTAN-OCULNYMISA-N
• XLogP: 5.09
• TPSA: 86.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.35
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide?

The IUPAC name of (E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide (CID 43939205) is (E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide.

What is the SMILES notation for (E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide?

The canonical SMILES for (E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide is CCOCCn1/c(=N/C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)sc2cc(Cl)cc(Cl)c21.

What is the InChIKey of (E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide?

The InChIKey is QKECWHKWEJRTAN-OCULNYMISA-N. The full InChI is InChI=1S/C20H17Cl2N3O4S/c1-2-29-10-9-24-19-16(22)11-14(21)12-17(19)30-20(24)23-18(26)8-5-13-3-6-15(7-4-13)25(27)28/h3-8,11-12H,2,9-10H2,1H3/b8-5+,23-20-.

What are the key properties of (E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide?

(E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 466.35 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4,6-dichloro-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 43939205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).