ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate

C21H19N3O6S — CID 74752284

About ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate

ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate (PubChem CID 74752284) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 74752284
• Molecular Formula: C21H19N3O6S
• Molecular Weight: 441.47 g/mol
• Exact Mass: 441.10
• IUPAC Name: ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
• SMILES: CCOC(=O)Cn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2cccc(OC)c21
• InChI: InChI=1S/C21H19N3O6S/c1-3-30-19(26)13-23-20-16(29-2)8-5-9-17(20)31-21(23)22-18(25)11-10-14-6-4-7-15(12-14)24(27)28/h4-12H,3,13H2,1-2H3/b11-10?,22-21-
• InChIKey: WFUJMXNUVYBHCJ-WTLNDOAXSA-N
• XLogP: 3.32
• TPSA: 113.03 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.47
LogP ≤ 5	3.32
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 ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate (CID 74752284) is ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate is CCOC(=O)Cn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2cccc(OC)c21.

What is the InChIKey of ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?

The InChIKey is WFUJMXNUVYBHCJ-WTLNDOAXSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-3-30-19(26)13-23-20-16(29-2)8-5-9-17(20)31-21(23)22-18(25)11-10-14-6-4-7-15(12-14)24(27)28/h4-12H,3,13H2,1-2H3/b11-10?,22-21-.

What are the key properties of ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?

ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate has a molecular weight of 441.47 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-methoxy-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 74752284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).