3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide

C25H17ClFN3O2S2 — CID 44942918

About 3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide

3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide (PubChem CID 44942918) has the molecular formula C25H17ClFN3O2S2 and a molecular weight of 510.02 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
• PubChem CID: 44942918
• Molecular Formula: C25H17ClFN3O2S2
• Molecular Weight: 510.02 g/mol
• Exact Mass: 509.04
• IUPAC Name: 3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide
• SMILES: CCOc1ccc(/C=N/N(C(=O)c2sc3ccccc3c2Cl)c2nc3ccc(F)cc3s2)cc1
• InChI: InChI=1S/C25H17ClFN3O2S2/c1-2-32-17-10-7-15(8-11-17)14-28-30(25-29-19-12-9-16(27)13-21(19)34-25)24(31)23-22(26)18-5-3-4-6-20(18)33-23/h3-14H,2H2,1H3/b28-14+
• InChIKey: IJOMBVRMEZMDKM-CCVNUDIWSA-N
• XLogP: 7.38
• TPSA: 54.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.02
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide (CID 44942918) is 3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide is CCOc1ccc(/C=N/N(C(=O)c2sc3ccccc3c2Cl)c2nc3ccc(F)cc3s2)cc1.

What is the InChIKey of 3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?

The InChIKey is IJOMBVRMEZMDKM-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H17ClFN3O2S2/c1-2-32-17-10-7-15(8-11-17)14-28-30(25-29-19-12-9-16(27)13-21(19)34-25)24(31)23-22(26)18-5-3-4-6-20(18)33-23/h3-14H,2H2,1H3/b28-14+.

What are the key properties of 3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide?

3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 510.02 g/mol, XLogP of 7.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-fluoro-1,3-benzothiazol-2-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 44942918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).