2-(1,3-benzothiazol-2-yl)-3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile

C32H21ClN4OS — CID 4699865

About 2-(1,3-benzothiazol-2-yl)-3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile

2-(1,3-benzothiazol-2-yl)-3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile (PubChem CID 4699865) has the molecular formula C32H21ClN4OS and a molecular weight of 545.07 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)-3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile.

Molecular Properties

• Compound Name: 2-(1,3-benzothiazol-2-yl)-3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
• PubChem CID: 4699865
• Molecular Formula: C32H21ClN4OS
• Molecular Weight: 545.07 g/mol
• Exact Mass: 544.11
• IUPAC Name: 2-(1,3-benzothiazol-2-yl)-3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile
• SMILES: N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2Cl)c1)c1nc2ccccc2s1
• InChI: InChI=1S/C32H21ClN4OS/c33-28-14-5-4-9-23(28)21-38-27-13-8-10-22(18-27)31-25(20-37(36-31)26-11-2-1-3-12-26)17-24(19-34)32-35-29-15-6-7-16-30(29)39-32/h1-18,20H,21H2
• InChIKey: OEYOMZWYKYRIRO-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 63.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.07
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
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 2-(1,3-benzothiazol-2-yl)-3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile?

The IUPAC name of 2-(1,3-benzothiazol-2-yl)-3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile (CID 4699865) is 2-(1,3-benzothiazol-2-yl)-3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile.

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

The canonical SMILES for 2-(1,3-benzothiazol-2-yl)-3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile is N#CC(=Cc1cn(-c2ccccc2)nc1-c1cccc(OCc2ccccc2Cl)c1)c1nc2ccccc2s1.

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

The InChIKey is OEYOMZWYKYRIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClN4OS/c33-28-14-5-4-9-23(28)21-38-27-13-8-10-22(18-27)31-25(20-37(36-31)26-11-2-1-3-12-26)17-24(19-34)32-35-29-15-6-7-16-30(29)39-32/h1-18,20H,21H2.

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

2-(1,3-benzothiazol-2-yl)-3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile has a molecular weight of 545.07 g/mol, XLogP of 8.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzothiazol-2-yl)-3-[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]prop-2-enenitrile is sourced from PubChem (CID 4699865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).