(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

C26H13ClF3N3O2S — CID 2253208

About (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2253208) has the molecular formula C26H13ClF3N3O2S and a molecular weight of 523.92 g/mol. Its IUPAC name is (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 2253208
• Molecular Formula: C26H13ClF3N3O2S
• Molecular Weight: 523.92 g/mol
• Exact Mass: 523.04
• IUPAC Name: (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: N#C/C(=C\Nc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1
• InChI: InChI=1S/C26H13ClF3N3O2S/c27-20-7-6-16(26(28,29)30)9-21(20)32-12-15(11-31)24-33-22(13-36-24)19-10-18-17-4-2-1-3-14(17)5-8-23(18)35-25(19)34/h1-10,12-13,32H/b15-12+
• InChIKey: VKYDZOZCTMPCIE-NTCAYCPXSA-N
• XLogP: 7.72
• TPSA: 78.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.92
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2253208) is (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is N#C/C(=C\Nc1cc(C(F)(F)F)ccc1Cl)c1nc(-c2cc3c(ccc4ccccc43)oc2=O)cs1.

What is the InChIKey of (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is VKYDZOZCTMPCIE-NTCAYCPXSA-N. The full InChI is InChI=1S/C26H13ClF3N3O2S/c27-20-7-6-16(26(28,29)30)9-21(20)32-12-15(11-31)24-33-22(13-36-24)19-10-18-17-4-2-1-3-14(17)5-8-23(18)35-25(19)34/h1-10,12-13,32H/b15-12+.

What are the key properties of (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile?

(E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 523.92 g/mol, XLogP of 7.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[2-chloro-5-(trifluoromethyl)anilino]-2-[4-(3-oxobenzo[f]chromen-2-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2253208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).