N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide

C20H10F4N4O3S2 — CID 44943643

About N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide (PubChem CID 44943643) has the molecular formula C20H10F4N4O3S2 and a molecular weight of 494.45 g/mol. Its IUPAC name is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide
• PubChem CID: 44943643
• Molecular Formula: C20H10F4N4O3S2
• Molecular Weight: 494.45 g/mol
• Exact Mass: 494.01
• IUPAC Name: N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide
• SMILES: O=C(c1cccc(C(F)(F)F)c1)N(/N=C/c1ccc([N+](=O)[O-])s1)c1nc2ccc(F)cc2s1
• InChI: InChI=1S/C20H10F4N4O3S2/c21-13-4-6-15-16(9-13)33-19(26-15)27(25-10-14-5-7-17(32-14)28(30)31)18(29)11-2-1-3-12(8-11)20(22,23)24/h1-10H/b25-10+
• InChIKey: NICRALXZHXCKJI-KIBLKLHPSA-N
• XLogP: 6.10
• TPSA: 88.70 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.45
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide (CID 44943643) is N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide is O=C(c1cccc(C(F)(F)F)c1)N(/N=C/c1ccc([N+](=O)[O-])s1)c1nc2ccc(F)cc2s1.

What is the InChIKey of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide?

The InChIKey is NICRALXZHXCKJI-KIBLKLHPSA-N. The full InChI is InChI=1S/C20H10F4N4O3S2/c21-13-4-6-15-16(9-13)33-19(26-15)27(25-10-14-5-7-17(32-14)28(30)31)18(29)11-2-1-3-12(8-11)20(22,23)24/h1-10H/b25-10+.

What are the key properties of N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide?

N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide has a molecular weight of 494.45 g/mol, XLogP of 6.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 44943643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).