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

C29H22N2O4S — CID 137069788

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

[2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate (PubChem CID 137069788) has the molecular formula C29H22N2O4S and a molecular weight of 494.57 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate
• PubChem CID: 137069788
• Molecular Formula: C29H22N2O4S
• Molecular Weight: 494.57 g/mol
• Exact Mass: 494.13
• IUPAC Name: [2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate
• SMILES: COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)ccc1OC(=O)c1cccc2ccccc12
• InChI: InChI=1S/C29H22N2O4S/c1-18-10-13-21(14-11-18)30-29-31-27(32)26(36-29)17-19-12-15-24(25(16-19)34-2)35-28(33)23-9-5-7-20-6-3-4-8-22(20)23/h3-17H,1-2H3,(H,30,31,32)/b26-17-
• InChIKey: XVRSSHAKCVDROT-ONUIUJJFSA-N
• XLogP: 6.27
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.57
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 [2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate?

The IUPAC name of [2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate (CID 137069788) is [2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate.

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

The canonical SMILES for [2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate is COc1cc(/C=C2\S/C(=N/c3ccc(C)cc3)NC2=O)ccc1OC(=O)c1cccc2ccccc12.

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

The InChIKey is XVRSSHAKCVDROT-ONUIUJJFSA-N. The full InChI is InChI=1S/C29H22N2O4S/c1-18-10-13-21(14-11-18)30-29-31-27(32)26(36-29)17-19-12-15-24(25(16-19)34-2)35-28(33)23-9-5-7-20-6-3-4-8-22(20)23/h3-17H,1-2H3,(H,30,31,32)/b26-17-.

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

[2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 494.57 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 137069788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).