2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one

C23H14N4O4S — CID 6041554

About 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one

2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one (PubChem CID 6041554) has the molecular formula C23H14N4O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one.

Molecular Properties

• Compound Name: 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one
• PubChem CID: 6041554
• Molecular Formula: C23H14N4O4S
• Molecular Weight: 442.46 g/mol
• Exact Mass: 442.07
• IUPAC Name: 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one
• SMILES: O=c1oc2ccc3ccccc3c2cc1-c1cnc(N/N=C\c2ccc([N+](=O)[O-])cc2)s1
• InChI: InChI=1S/C23H14N4O4S/c28-22-19(11-18-17-4-2-1-3-15(17)7-10-20(18)31-22)21-13-24-23(32-21)26-25-12-14-5-8-16(9-6-14)27(29)30/h1-13H,(H,24,26)/b25-12-
• InChIKey: SYVISQYMONQDKO-ROTLSHHCSA-N
• XLogP: 5.42
• TPSA: 110.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.46
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one?

The IUPAC name of 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one (CID 6041554) is 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one.

What is the SMILES notation for 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one?

The canonical SMILES for 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1-c1cnc(N/N=C\c2ccc([N+](=O)[O-])cc2)s1.

What is the InChIKey of 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one?

The InChIKey is SYVISQYMONQDKO-ROTLSHHCSA-N. The full InChI is InChI=1S/C23H14N4O4S/c28-22-19(11-18-17-4-2-1-3-15(17)7-10-20(18)31-22)21-13-24-23(32-21)26-25-12-14-5-8-16(9-6-14)27(29)30/h1-13H,(H,24,26)/b25-12-.

What are the key properties of 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one?

2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one has a molecular weight of 442.46 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-1,3-thiazol-5-yl]benzo[f]chromen-3-one is sourced from PubChem (CID 6041554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).