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

C21H13ClN4S — CID 27394978

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

(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile (PubChem CID 27394978) has the molecular formula C21H13ClN4S and a molecular weight of 388.88 g/mol. Its IUPAC name is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
• PubChem CID: 27394978
• Molecular Formula: C21H13ClN4S
• Molecular Weight: 388.88 g/mol
• Exact Mass: 388.05
• IUPAC Name: (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1cnn(-c2ccccc2)c1)c1nc(-c2ccc(Cl)cc2)cs1
• InChI: InChI=1S/C21H13ClN4S/c22-18-8-6-16(7-9-18)20-14-27-21(25-20)17(11-23)10-15-12-24-26(13-15)19-4-2-1-3-5-19/h1-10,12-14H/b17-10+
• InChIKey: PAVPLKJRNLYIMK-LICLKQGHSA-N
• XLogP: 5.71
• TPSA: 54.50 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	388.88
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
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-(1-phenylpyrazol-4-yl)prop-2-enenitrile?

The IUPAC name of (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile (CID 27394978) is (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile.

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

The canonical SMILES for (E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile is N#C/C(=C\c1cnn(-c2ccccc2)c1)c1nc(-c2ccc(Cl)cc2)cs1.

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

The InChIKey is PAVPLKJRNLYIMK-LICLKQGHSA-N. The full InChI is InChI=1S/C21H13ClN4S/c22-18-8-6-16(7-9-18)20-14-27-21(25-20)17(11-23)10-15-12-24-26(13-15)19-4-2-1-3-5-19/h1-10,12-14H/b17-10+.

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

(E)-2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(1-phenylpyrazol-4-yl)prop-2-enenitrile has a molecular weight of 388.88 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 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-(1-phenylpyrazol-4-yl)prop-2-enenitrile is sourced from PubChem (CID 27394978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).