(E)-3-[3-chloro-4-[(R)-cyano(phenyl)methyl]anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

C21H15ClN4S — CID 8811951

About (E)-3-[3-chloro-4-[(R)-cyano(phenyl)methyl]anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile

(E)-3-[3-chloro-4-[(R)-cyano(phenyl)methyl]anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (PubChem CID 8811951) has the molecular formula C21H15ClN4S and a molecular weight of 390.90 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[(R)-cyano(phenyl)methyl]anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[3-chloro-4-[(R)-cyano(phenyl)methyl]anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• PubChem CID: 8811951
• Molecular Formula: C21H15ClN4S
• Molecular Weight: 390.90 g/mol
• Exact Mass: 390.07
• IUPAC Name: (E)-3-[3-chloro-4-[(R)-cyano(phenyl)methyl]anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile
• SMILES: Cc1csc(/C(C#N)=C/Nc2ccc([C@H](C#N)c3ccccc3)c(Cl)c2)n1
• InChI: InChI=1S/C21H15ClN4S/c1-14-13-27-21(26-14)16(10-23)12-25-17-7-8-18(20(22)9-17)19(11-24)15-5-3-2-4-6-15/h2-9,12-13,19,25H,1H3/b16-12+/t19-/m1/s1
• InChIKey: FRYNKBMYGMPTRE-APEZIOSESA-N
• XLogP: 5.74
• TPSA: 72.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.90
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[(R)-cyano(phenyl)methyl]anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The IUPAC name of (E)-3-[3-chloro-4-[(R)-cyano(phenyl)methyl]anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile (CID 8811951) is (E)-3-[3-chloro-4-[(R)-cyano(phenyl)methyl]anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[3-chloro-4-[(R)-cyano(phenyl)methyl]anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[3-chloro-4-[(R)-cyano(phenyl)methyl]anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is Cc1csc(/C(C#N)=C/Nc2ccc([C@H](C#N)c3ccccc3)c(Cl)c2)n1.

What is the InChIKey of (E)-3-[3-chloro-4-[(R)-cyano(phenyl)methyl]anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

The InChIKey is FRYNKBMYGMPTRE-APEZIOSESA-N. The full InChI is InChI=1S/C21H15ClN4S/c1-14-13-27-21(26-14)16(10-23)12-25-17-7-8-18(20(22)9-17)19(11-24)15-5-3-2-4-6-15/h2-9,12-13,19,25H,1H3/b16-12+/t19-/m1/s1.

What are the key properties of (E)-3-[3-chloro-4-[(R)-cyano(phenyl)methyl]anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile?

(E)-3-[3-chloro-4-[(R)-cyano(phenyl)methyl]anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile has a molecular weight of 390.90 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-chloro-4-[(R)-cyano(phenyl)methyl]anilino]-2-(4-methyl-1,3-thiazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 8811951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).