2-[2-[(2E)-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one

C35H21N5O4S — CID 171345373

About 2-[2-[(2E)-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one

2-[2-[(2E)-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one (PubChem CID 171345373) has the molecular formula C35H21N5O4S and a molecular weight of 607.65 g/mol. Its IUPAC name is 2-[2-[(2E)-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one.

Molecular Properties

• Compound Name: 2-[2-[(2E)-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one
• PubChem CID: 171345373
• Molecular Formula: C35H21N5O4S
• Molecular Weight: 607.65 g/mol
• Exact Mass: 607.13
• IUPAC Name: 2-[2-[(2E)-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one
• SMILES: O=c1oc2ccc3ccccc3c2cc1-c1csc(N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)n1
• InChI: InChI=1S/C35H21N5O4S/c41-33-27(17-26-25-12-6-4-8-21(25)14-15-31(26)44-33)29-20-45-35(37-29)38-36-18-23-19-40(24-10-2-1-3-11-24)39-32(23)28-16-22-9-5-7-13-30(22)43-34(28)42/h1-20H,(H,37,38)/b36-18+
• InChIKey: IEXKVIPFUOVLPW-IZYHBKOJSA-N
• XLogP: 7.47
• TPSA: 115.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.65
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(2E)-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one (CID 171345373) is 2-[2-[(2E)-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one.

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

The canonical SMILES for 2-[2-[(2E)-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one is O=c1oc2ccc3ccccc3c2cc1-c1csc(N/N=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3oc2=O)n1.

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

The InChIKey is IEXKVIPFUOVLPW-IZYHBKOJSA-N. The full InChI is InChI=1S/C35H21N5O4S/c41-33-27(17-26-25-12-6-4-8-21(25)14-15-31(26)44-33)29-20-45-35(37-29)38-36-18-23-19-40(24-10-2-1-3-11-24)39-32(23)28-16-22-9-5-7-13-30(22)43-34(28)42/h1-20H,(H,37,38)/b36-18+.

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

2-[2-[(2E)-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one has a molecular weight of 607.65 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2E)-2-[[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]benzo[f]chromen-3-one is sourced from PubChem (CID 171345373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).