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

C18H9ClF3N5O2S — CID 41056993

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

(2Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide (PubChem CID 41056993) has the molecular formula C18H9ClF3N5O2S and a molecular weight of 451.82 g/mol. Its IUPAC name is (2Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide.

Molecular Properties

• Compound Name: (2Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
• PubChem CID: 41056993
• Molecular Formula: C18H9ClF3N5O2S
• Molecular Weight: 451.82 g/mol
• Exact Mass: 451.01
• IUPAC Name: (2Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide
• SMILES: N#C/C(=N/Nc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2cccc([N+](=O)[O-])c2)cs1
• InChI: InChI=1S/C18H9ClF3N5O2S/c19-13-5-4-11(18(20,21)22)7-14(13)25-26-15(8-23)17-24-16(9-30-17)10-2-1-3-12(6-10)27(28)29/h1-7,9,25H/b26-15-
• InChIKey: WVUFFBUSDFAKRG-YSMPRRRNSA-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 (2Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide?

The IUPAC name of (2Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide (CID 41056993) is (2Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide.

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

The canonical SMILES for (2Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide is N#C/C(=N/Nc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2cccc([N+](=O)[O-])c2)cs1.

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

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

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

(2Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(3-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 (2Z)-N-[2-chloro-5-(trifluoromethyl)anilino]-4-(3-nitrophenyl)-1,3-thiazole-2-carboximidoyl cyanide is sourced from PubChem (CID 41056993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).