(2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide

C18H9ClF3N5O2S — CID 16815423

About (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide

(2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 16815423) has the molecular formula C18H9ClF3N5O2S and a molecular weight of 451.82 g/mol. Its IUPAC name is (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

• Compound Name: (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
• PubChem CID: 16815423
• Molecular Formula: C18H9ClF3N5O2S
• Molecular Weight: 451.82 g/mol
• Exact Mass: 451.01
• IUPAC Name: (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
• SMILES: N#C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
• InChI: InChI=1S/C18H9ClF3N5O2S/c19-13-6-3-11(18(20,21)22)7-14(13)25-26-15(8-23)17-24-16(9-30-17)10-1-4-12(5-2-10)27(28)29/h1-7,9,25H/b26-15+
• InChIKey: JVLHYJXKTKDUSP-CVKSISIWSA-N
• XLogP: 5.73
• TPSA: 104.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.82
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
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 (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?

The IUPAC name of (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide (CID 16815423) is (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide.

What is the SMILES notation for (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?

The canonical SMILES for (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide is N#C/C(=N\Nc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1.

What is the InChIKey of (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?

The InChIKey is JVLHYJXKTKDUSP-CVKSISIWSA-N. The full InChI is InChI=1S/C18H9ClF3N5O2S/c19-13-6-3-11(18(20,21)22)7-14(13)25-26-15(8-23)17-24-16(9-30-17)10-1-4-12(5-2-10)27(28)29/h1-7,9,25H/b26-15+.

What are the key properties of (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?

(2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide has a molecular weight of 451.82 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(4-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 16815423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).