(E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

C17H7ClF3N3O2S — CID 24633047

About (E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile

(E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (PubChem CID 24633047) has the molecular formula C17H7ClF3N3O2S and a molecular weight of 409.78 g/mol. Its IUPAC name is (E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
• PubChem CID: 24633047
• Molecular Formula: C17H7ClF3N3O2S
• Molecular Weight: 409.78 g/mol
• Exact Mass: 408.99
• IUPAC Name: (E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\c1cc([N+](=O)[O-])ccc1Cl)c1nc2cc(C(F)(F)F)ccc2s1
• InChI: InChI=1S/C17H7ClF3N3O2S/c18-13-3-2-12(24(25)26)6-9(13)5-10(8-22)16-23-14-7-11(17(19,20)21)1-4-15(14)27-16/h1-7H/b10-5+
• InChIKey: MJRQTDAETDCZAX-BJMVGYQFSA-N
• XLogP: 5.94
• TPSA: 79.82 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.78
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', '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 (E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile (CID 24633047) is (E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is N#C/C(=C\c1cc([N+](=O)[O-])ccc1Cl)c1nc2cc(C(F)(F)F)ccc2s1.

What is the InChIKey of (E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?

The InChIKey is MJRQTDAETDCZAX-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H7ClF3N3O2S/c18-13-3-2-12(24(25)26)6-9(13)5-10(8-22)16-23-14-7-11(17(19,20)21)1-4-15(14)27-16/h1-7H/b10-5+.

What are the key properties of (E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile?

(E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile has a molecular weight of 409.78 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chloro-5-nitrophenyl)-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 24633047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).