[2-methoxy-5-[[(Z)-[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate

C31H26N4O6S — CID 135689258

About [2-methoxy-5-[[(Z)-[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate

[2-methoxy-5-[[(Z)-[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate (PubChem CID 135689258) has the molecular formula C31H26N4O6S and a molecular weight of 582.64 g/mol. Its IUPAC name is [2-methoxy-5-[[(Z)-[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [2-methoxy-5-[[(Z)-[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
• PubChem CID: 135689258
• Molecular Formula: C31H26N4O6S
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.16
• IUPAC Name: [2-methoxy-5-[[(Z)-[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
• SMILES: COc1ccc(NC(=O)CC2S/C(=N\N=Cc3ccc(OC)c(OC(=O)c4cccc5ccccc45)c3)NC2=O)cc1
• InChI: InChI=1S/C31H26N4O6S/c1-39-22-13-11-21(12-14-22)33-28(36)17-27-29(37)34-31(42-27)35-32-18-19-10-15-25(40-2)26(16-19)41-30(38)24-9-5-7-20-6-3-4-8-23(20)24/h3-16,18,27H,17H2,1-2H3,(H,33,36)(H,34,35,37)
• InChIKey: BFIUJYRRFJETMB-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[[(Z)-[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?

The IUPAC name of [2-methoxy-5-[[(Z)-[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate (CID 135689258) is [2-methoxy-5-[[(Z)-[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate.

What is the SMILES notation for [2-methoxy-5-[[(Z)-[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?

The canonical SMILES for [2-methoxy-5-[[(Z)-[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate is COc1ccc(NC(=O)CC2S/C(=N\N=Cc3ccc(OC)c(OC(=O)c4cccc5ccccc45)c3)NC2=O)cc1.

What is the InChIKey of [2-methoxy-5-[[(Z)-[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?

The InChIKey is BFIUJYRRFJETMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N4O6S/c1-39-22-13-11-21(12-14-22)33-28(36)17-27-29(37)34-31(42-27)35-32-18-19-10-15-25(40-2)26(16-19)41-30(38)24-9-5-7-20-6-3-4-8-23(20)24/h3-16,18,27H,17H2,1-2H3,(H,33,36)(H,34,35,37).

What are the key properties of [2-methoxy-5-[[(Z)-[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate?

[2-methoxy-5-[[(Z)-[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 582.64 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-5-[[(Z)-[5-[2-(4-methoxyanilino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 135689258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).