3-[N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one

C24H17N5O3S — CID 57125182

About 3-[N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one

3-[N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one (PubChem CID 57125182) has the molecular formula C24H17N5O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is 3-[N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one.

Molecular Properties

• Compound Name: 3-[N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
• PubChem CID: 57125182
• Molecular Formula: C24H17N5O3S
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.11
• IUPAC Name: 3-[N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one
• SMILES: Nc1nc(-c2ccc(/N=C(\c3ccccc3)C3C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)cs1
• InChI: InChI=1S/C24H17N5O3S/c25-24-28-20(13-33-24)14-6-8-16(9-7-14)26-22(15-4-2-1-3-5-15)21-18-12-17(29(31)32)10-11-19(18)27-23(21)30/h1-13,21H,(H2,25,28)(H,27,30)/b26-22+
• InChIKey: NZVXTCJOPWYYQN-XTCLZLMSSA-N
• XLogP: 5.16
• TPSA: 123.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?

The IUPAC name of 3-[N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one (CID 57125182) is 3-[N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one.

What is the SMILES notation for 3-[N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?

The canonical SMILES for 3-[N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one is Nc1nc(-c2ccc(/N=C(\c3ccccc3)C3C(=O)Nc4ccc([N+](=O)[O-])cc43)cc2)cs1.

What is the InChIKey of 3-[N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?

The InChIKey is NZVXTCJOPWYYQN-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H17N5O3S/c25-24-28-20(13-33-24)14-6-8-16(9-7-14)26-22(15-4-2-1-3-5-15)21-18-12-17(29(31)32)10-11-19(18)27-23(21)30/h1-13,21H,(H2,25,28)(H,27,30)/b26-22+.

What are the key properties of 3-[N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one?

3-[N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one has a molecular weight of 455.50 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[N-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-C-phenylcarbonimidoyl]-5-nitro-1,3-dihydroindol-2-one is sourced from PubChem (CID 57125182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).