methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate

C19H14FN3O5S — CID 3411293

About methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate

methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate (PubChem CID 3411293) has the molecular formula C19H14FN3O5S and a molecular weight of 415.40 g/mol. Its IUPAC name is methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
• PubChem CID: 3411293
• Molecular Formula: C19H14FN3O5S
• Molecular Weight: 415.40 g/mol
• Exact Mass: 415.06
• IUPAC Name: methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate
• SMILES: COC(=O)Cn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2cc(F)ccc21
• InChI: InChI=1S/C19H14FN3O5S/c1-28-18(25)11-22-15-7-6-13(20)10-16(15)29-19(22)21-17(24)8-5-12-3-2-4-14(9-12)23(26)27/h2-10H,11H2,1H3/b8-5?,21-19-
• InChIKey: VEUAQZWWPMUOJO-IJVOXFHDSA-N
• XLogP: 3.06
• TPSA: 103.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.40
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?

The IUPAC name of methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate (CID 3411293) is methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate.

What is the SMILES notation for methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?

The canonical SMILES for methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate is COC(=O)Cn1/c(=N/C(=O)C=Cc2cccc([N+](=O)[O-])c2)sc2cc(F)ccc21.

What is the InChIKey of methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?

The InChIKey is VEUAQZWWPMUOJO-IJVOXFHDSA-N. The full InChI is InChI=1S/C19H14FN3O5S/c1-28-18(25)11-22-15-7-6-13(20)10-16(15)29-19(22)21-17(24)8-5-12-3-2-4-14(9-12)23(26)27/h2-10H,11H2,1H3/b8-5?,21-19-.

What are the key properties of methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate?

methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate has a molecular weight of 415.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[6-fluoro-2-[3-(3-nitrophenyl)prop-2-enoylimino]-1,3-benzothiazol-3-yl]acetate is sourced from PubChem (CID 3411293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).