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

C19H13ClN2O2S — CID 6062144

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

(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile (PubChem CID 6062144) has the molecular formula C19H13ClN2O2S and a molecular weight of 368.85 g/mol. Its IUPAC name is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
• PubChem CID: 6062144
• Molecular Formula: C19H13ClN2O2S
• Molecular Weight: 368.85 g/mol
• Exact Mass: 368.04
• IUPAC Name: (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
• SMILES: COc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1O
• InChI: InChI=1S/C19H13ClN2O2S/c1-24-18-7-2-12(9-17(18)23)8-14(10-21)19-22-16(11-25-19)13-3-5-15(20)6-4-13/h2-9,11,23H,1H3/b14-8+
• InChIKey: MWGGHGGXGPUVCG-RIYZIHGNSA-N
• XLogP: 5.24
• TPSA: 66.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	368.85
LogP ≤ 5	5.24
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)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile?

The IUPAC name of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile (CID 6062144) is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile.

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

The canonical SMILES for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)c2nc(-c3ccc(Cl)cc3)cs2)cc1O.

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

The InChIKey is MWGGHGGXGPUVCG-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H13ClN2O2S/c1-24-18-7-2-12(9-17(18)23)8-14(10-21)19-22-16(11-25-19)13-3-5-15(20)6-4-13/h2-9,11,23H,1H3/b14-8+.

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

(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 368.85 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 6062144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).