(E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

C19H14ClN3O2S — CID 2856361

About (E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

(E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (PubChem CID 2856361) has the molecular formula C19H14ClN3O2S and a molecular weight of 383.86 g/mol. Its IUPAC name is (E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• PubChem CID: 2856361
• Molecular Formula: C19H14ClN3O2S
• Molecular Weight: 383.86 g/mol
• Exact Mass: 383.05
• IUPAC Name: (E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
• SMILES: COc1cc(-c2csc(/C(C#N)=C/Nc3ccccc3Cl)n2)ccc1O
• InChI: InChI=1S/C19H14ClN3O2S/c1-25-18-8-12(6-7-17(18)24)16-11-26-19(23-16)13(9-21)10-22-15-5-3-2-4-14(15)20/h2-8,10-11,22,24H,1H3/b13-10+
• InChIKey: BJTMHIQNBZGQFM-JLHYYAGUSA-N
• XLogP: 5.15
• TPSA: 78.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.86
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The IUPAC name of (E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile (CID 2856361) is (E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile.

What is the SMILES notation for (E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The canonical SMILES for (E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is COc1cc(-c2csc(/C(C#N)=C/Nc3ccccc3Cl)n2)ccc1O.

What is the InChIKey of (E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

The InChIKey is BJTMHIQNBZGQFM-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H14ClN3O2S/c1-25-18-8-12(6-7-17(18)24)16-11-26-19(23-16)13(9-21)10-22-15-5-3-2-4-14(15)20/h2-8,10-11,22,24H,1H3/b13-10+.

What are the key properties of (E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile?

(E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile has a molecular weight of 383.86 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chloroanilino)-2-[4-(4-hydroxy-3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 2856361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).