N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide

C19H14FN3O4S2 — CID 4103295

About N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide

N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 4103295) has the molecular formula C19H14FN3O4S2 and a molecular weight of 431.47 g/mol. Its IUPAC name is N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
• PubChem CID: 4103295
• Molecular Formula: C19H14FN3O4S2
• Molecular Weight: 431.47 g/mol
• Exact Mass: 431.04
• IUPAC Name: N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide
• SMILES: COCCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc(F)ccc21
• InChI: InChI=1S/C19H14FN3O4S2/c1-27-7-6-22-14-4-2-12(20)10-16(14)29-19(22)21-18(24)17-9-11-8-13(23(25)26)3-5-15(11)28-17/h2-5,8-10H,6-7H2,1H3/b21-19-
• InChIKey: AFTKXFDGCUKEOZ-VZCXRCSSSA-N
• XLogP: 4.35
• TPSA: 86.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.47
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide (CID 4103295) is N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide is COCCn1/c(=N/C(=O)c2cc3cc([N+](=O)[O-])ccc3s2)sc2cc(F)ccc21.

What is the InChIKey of N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?

The InChIKey is AFTKXFDGCUKEOZ-VZCXRCSSSA-N. The full InChI is InChI=1S/C19H14FN3O4S2/c1-27-7-6-22-14-4-2-12(20)10-16(14)29-19(22)21-18(24)17-9-11-8-13(23(25)26)3-5-15(11)28-17/h2-5,8-10H,6-7H2,1H3/b21-19-.

What are the key properties of N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide?

N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 431.47 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-fluoro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4103295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).