2-[(Z)-[(4E)-4-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-3-methyl-1H-pyrazol-5-ylidene]amino]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile

C24H21N5O2S2 — CID 135424701

About 2-[(Z)-[(4E)-4-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-3-methyl-1H-pyrazol-5-ylidene]amino]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile

2-[(Z)-[(4E)-4-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-3-methyl-1H-pyrazol-5-ylidene]amino]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile (PubChem CID 135424701) has the molecular formula C24H21N5O2S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-[(Z)-[(4E)-4-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-3-methyl-1H-pyrazol-5-ylidene]amino]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[(Z)-[(4E)-4-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-3-methyl-1H-pyrazol-5-ylidene]amino]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
• PubChem CID: 135424701
• Molecular Formula: C24H21N5O2S2
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.11
• IUPAC Name: 2-[(Z)-[(4E)-4-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-3-methyl-1H-pyrazol-5-ylidene]amino]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile
• SMILES: CC1=NNC(=N\c2sc3c(c2C#N)CC(C)(C)CC3=O)/C1=C1/SC=C(O)N1c1ccccc1
• InChI: InChI=1S/C24H21N5O2S2/c1-13-19(23-29(18(31)12-32-23)14-7-5-4-6-8-14)21(28-27-13)26-22-16(11-25)15-9-24(2,3)10-17(30)20(15)33-22/h4-8,12,31H,9-10H2,1-3H3,(H,26,28)/b23-19+
• InChIKey: DJMOVSQTHYVDCQ-FCDQGJHFSA-N
• XLogP: 5.61
• TPSA: 101.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(4E)-4-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-3-methyl-1H-pyrazol-5-ylidene]amino]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?

The IUPAC name of 2-[(Z)-[(4E)-4-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-3-methyl-1H-pyrazol-5-ylidene]amino]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile (CID 135424701) is 2-[(Z)-[(4E)-4-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-3-methyl-1H-pyrazol-5-ylidene]amino]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile.

What is the SMILES notation for 2-[(Z)-[(4E)-4-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-3-methyl-1H-pyrazol-5-ylidene]amino]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?

The canonical SMILES for 2-[(Z)-[(4E)-4-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-3-methyl-1H-pyrazol-5-ylidene]amino]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile is CC1=NNC(=N\c2sc3c(c2C#N)CC(C)(C)CC3=O)/C1=C1/SC=C(O)N1c1ccccc1.

What is the InChIKey of 2-[(Z)-[(4E)-4-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-3-methyl-1H-pyrazol-5-ylidene]amino]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?

The InChIKey is DJMOVSQTHYVDCQ-FCDQGJHFSA-N. The full InChI is InChI=1S/C24H21N5O2S2/c1-13-19(23-29(18(31)12-32-23)14-7-5-4-6-8-14)21(28-27-13)26-22-16(11-25)15-9-24(2,3)10-17(30)20(15)33-22/h4-8,12,31H,9-10H2,1-3H3,(H,26,28)/b23-19+.

What are the key properties of 2-[(Z)-[(4E)-4-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-3-methyl-1H-pyrazol-5-ylidene]amino]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile?

2-[(Z)-[(4E)-4-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-3-methyl-1H-pyrazol-5-ylidene]amino]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile has a molecular weight of 475.60 g/mol, XLogP of 5.61, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-[(4E)-4-(4-hydroxy-3-phenyl-1,3-thiazol-2-ylidene)-3-methyl-1H-pyrazol-5-ylidene]amino]-5,5-dimethyl-7-oxo-4,6-dihydro-1-benzothiophene-3-carbonitrile is sourced from PubChem (CID 135424701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).