[1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] naphthalene-1-carboxylate

C31H20N2O3S — CID 137043871

About [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] naphthalene-1-carboxylate

[1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] naphthalene-1-carboxylate (PubChem CID 137043871) has the molecular formula C31H20N2O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] naphthalene-1-carboxylate
• PubChem CID: 137043871
• Molecular Formula: C31H20N2O3S
• Molecular Weight: 500.58 g/mol
• Exact Mass: 500.12
• IUPAC Name: [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] naphthalene-1-carboxylate
• SMILES: O=C1N/C(=N\c2ccccc2)S/C1=C\c1c(OC(=O)c2cccc3ccccc23)ccc2ccccc12
• InChI: InChI=1S/C31H20N2O3S/c34-29-28(37-31(33-29)32-22-12-2-1-3-13-22)19-26-24-15-7-5-10-21(24)17-18-27(26)36-30(35)25-16-8-11-20-9-4-6-14-23(20)25/h1-19H,(H,32,33,34)/b28-19-
• InChIKey: ROUYPAPYWIYSEI-USHMODERSA-N
• XLogP: 7.10
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.58
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] naphthalene-1-carboxylate?

The IUPAC name of [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] naphthalene-1-carboxylate (CID 137043871) is [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] naphthalene-1-carboxylate.

What is the SMILES notation for [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] naphthalene-1-carboxylate?

The canonical SMILES for [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] naphthalene-1-carboxylate is O=C1N/C(=N\c2ccccc2)S/C1=C\c1c(OC(=O)c2cccc3ccccc23)ccc2ccccc12.

What is the InChIKey of [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] naphthalene-1-carboxylate?

The InChIKey is ROUYPAPYWIYSEI-USHMODERSA-N. The full InChI is InChI=1S/C31H20N2O3S/c34-29-28(37-31(33-29)32-22-12-2-1-3-13-22)19-26-24-15-7-5-10-21(24)17-18-27(26)36-30(35)25-16-8-11-20-9-4-6-14-23(20)25/h1-19H,(H,32,33,34)/b28-19-.

What are the key properties of [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] naphthalene-1-carboxylate?

[1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] naphthalene-1-carboxylate has a molecular weight of 500.58 g/mol, XLogP of 7.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-(4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]naphthalen-2-yl] naphthalene-1-carboxylate is sourced from PubChem (CID 137043871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).