3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one

C24H17N3O2S — CID 90666203

About 3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one

3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one (PubChem CID 90666203) has the molecular formula C24H17N3O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one.

Molecular Properties

• Compound Name: 3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one
• PubChem CID: 90666203
• Molecular Formula: C24H17N3O2S
• Molecular Weight: 411.49 g/mol
• Exact Mass: 411.10
• IUPAC Name: 3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one
• SMILES: C/C(=N\Nc1nc(-c2ccc3ccccc3c2)cs1)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C24H17N3O2S/c1-15(20-13-19-8-4-5-9-22(19)29-23(20)28)26-27-24-25-21(14-30-24)18-11-10-16-6-2-3-7-17(16)12-18/h2-14H,1H3,(H,25,27)/b26-15+
• InChIKey: QUJUUCIWVDMHSP-CVKSISIWSA-N
• XLogP: 5.91
• TPSA: 67.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.49
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one?

The IUPAC name of 3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one (CID 90666203) is 3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one.

What is the SMILES notation for 3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one?

The canonical SMILES for 3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one is C/C(=N\Nc1nc(-c2ccc3ccccc3c2)cs1)c1cc2ccccc2oc1=O.

What is the InChIKey of 3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one?

The InChIKey is QUJUUCIWVDMHSP-CVKSISIWSA-N. The full InChI is InChI=1S/C24H17N3O2S/c1-15(20-13-19-8-4-5-9-22(19)29-23(20)28)26-27-24-25-21(14-30-24)18-11-10-16-6-2-3-7-17(16)12-18/h2-14H,1H3,(H,25,27)/b26-15+.

What are the key properties of 3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one?

3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one has a molecular weight of 411.49 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-C-methyl-N-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]carbonimidoyl]chromen-2-one is sourced from PubChem (CID 90666203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).