N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide

C18H10F3N5O4S2 — CID 16955308

About N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide

N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide (PubChem CID 16955308) has the molecular formula C18H10F3N5O4S2 and a molecular weight of 481.44 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
• PubChem CID: 16955308
• Molecular Formula: C18H10F3N5O4S2
• Molecular Weight: 481.44 g/mol
• Exact Mass: 481.01
• IUPAC Name: N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
• SMILES: O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1csc(Nc2ccc(OC(F)(F)F)cc2)n1
• InChI: InChI=1S/C18H10F3N5O4S2/c19-18(20,21)30-11-4-1-9(2-5-11)22-16-24-13(8-31-16)15(27)25-17-23-12-6-3-10(26(28)29)7-14(12)32-17/h1-8H,(H,22,24)(H,23,25,27)
• InChIKey: UJVVJNXHRYSAJV-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.44
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide (CID 16955308) is N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide is O=C(Nc1nc2ccc([N+](=O)[O-])cc2s1)c1csc(Nc2ccc(OC(F)(F)F)cc2)n1.

What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide?

The InChIKey is UJVVJNXHRYSAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F3N5O4S2/c19-18(20,21)30-11-4-1-9(2-5-11)22-16-24-13(8-31-16)15(27)25-17-23-12-6-3-10(26(28)29)7-14(12)32-17/h1-8H,(H,22,24)(H,23,25,27).

What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide?

N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide has a molecular weight of 481.44 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 16955308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).