3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one

C32H23N5O2S — CID 6259368

About 3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one

3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one (PubChem CID 6259368) has the molecular formula C32H23N5O2S and a molecular weight of 541.64 g/mol. Its IUPAC name is 3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one.

Molecular Properties

• Compound Name: 3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one
• PubChem CID: 6259368
• Molecular Formula: C32H23N5O2S
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.16
• IUPAC Name: 3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one
• SMILES: C/C(=N/N=C1/SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C32H23N5O2S/c1-22(27-21-23-13-11-12-20-28(23)39-31(27)38)35-36-32-37(26-18-9-4-10-19-26)29(33-24-14-5-2-6-15-24)30(40-32)34-25-16-7-3-8-17-25/h2-21H,1H3/b33-29+,34-30-,35-22-,36-32+
• InChIKey: NYIYPUGUSQLJGS-TXDPIWRISA-N
• XLogP: 7.59
• TPSA: 82.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one?

The IUPAC name of 3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one (CID 6259368) is 3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one.

What is the SMILES notation for 3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one?

The canonical SMILES for 3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one is C/C(=N/N=C1/SC(=N\c2ccccc2)/C(=N\c2ccccc2)N1c1ccccc1)c1cc2ccccc2oc1=O.

What is the InChIKey of 3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one?

The InChIKey is NYIYPUGUSQLJGS-TXDPIWRISA-N. The full InChI is InChI=1S/C32H23N5O2S/c1-22(27-21-23-13-11-12-20-28(23)39-31(27)38)35-36-32-37(26-18-9-4-10-19-26)29(33-24-14-5-2-6-15-24)30(40-32)34-25-16-7-3-8-17-25/h2-21H,1H3/b33-29+,34-30-,35-22-,36-32+.

What are the key properties of 3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one?

3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one has a molecular weight of 541.64 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(Z)-C-methyl-N-[(E)-[3-phenyl-4,5-bis(phenylimino)-1,3-thiazolidin-2-ylidene]amino]carbonimidoyl]chromen-2-one is sourced from PubChem (CID 6259368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).