(5Z)-4-amino-5-[[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylidene]-1,3-thiazol-2-one

C25H20N4OS — CID 27317331

About (5Z)-4-amino-5-[[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylidene]-1,3-thiazol-2-one

(5Z)-4-amino-5-[[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylidene]-1,3-thiazol-2-one (PubChem CID 27317331) has the molecular formula C25H20N4OS and a molecular weight of 424.53 g/mol. Its IUPAC name is (5Z)-4-amino-5-[[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylidene]-1,3-thiazol-2-one.

Molecular Properties

• Compound Name: (5Z)-4-amino-5-[[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylidene]-1,3-thiazol-2-one
• PubChem CID: 27317331
• Molecular Formula: C25H20N4OS
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.14
• IUPAC Name: (5Z)-4-amino-5-[[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylidene]-1,3-thiazol-2-one
• SMILES: NC1=NC(=O)S/C1=C\c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1
• InChI: InChI=1S/C25H20N4OS/c26-24-23(31-25(30)27-24)15-17-11-13-20(14-12-17)29-22(19-9-5-2-6-10-19)16-21(28-29)18-7-3-1-4-8-18/h1-15,22H,16H2,(H2,26,27,30)/b23-15-/t22-/m0/s1
• InChIKey: ZNYJQSOSHHMUQS-PZLPMSIKSA-N
• XLogP: 5.61
• TPSA: 71.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-4-amino-5-[[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylidene]-1,3-thiazol-2-one?

The IUPAC name of (5Z)-4-amino-5-[[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylidene]-1,3-thiazol-2-one (CID 27317331) is (5Z)-4-amino-5-[[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylidene]-1,3-thiazol-2-one.

What is the SMILES notation for (5Z)-4-amino-5-[[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylidene]-1,3-thiazol-2-one?

The canonical SMILES for (5Z)-4-amino-5-[[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylidene]-1,3-thiazol-2-one is NC1=NC(=O)S/C1=C\c1ccc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)cc1.

What is the InChIKey of (5Z)-4-amino-5-[[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylidene]-1,3-thiazol-2-one?

The InChIKey is ZNYJQSOSHHMUQS-PZLPMSIKSA-N. The full InChI is InChI=1S/C25H20N4OS/c26-24-23(31-25(30)27-24)15-17-11-13-20(14-12-17)29-22(19-9-5-2-6-10-19)16-21(28-29)18-7-3-1-4-8-18/h1-15,22H,16H2,(H2,26,27,30)/b23-15-/t22-/m0/s1.

What are the key properties of (5Z)-4-amino-5-[[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylidene]-1,3-thiazol-2-one?

(5Z)-4-amino-5-[[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylidene]-1,3-thiazol-2-one has a molecular weight of 424.53 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-4-amino-5-[[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]methylidene]-1,3-thiazol-2-one is sourced from PubChem (CID 27317331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).