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

C32H22N2O3S — CID 137043980

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

[1-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl] naphthalene-1-carboxylate (PubChem CID 137043980) has the molecular formula C32H22N2O3S and a molecular weight of 514.61 g/mol. Its IUPAC name is [1-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl] naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [1-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl] naphthalene-1-carboxylate
• PubChem CID: 137043980
• Molecular Formula: C32H22N2O3S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.14
• IUPAC Name: [1-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl] naphthalene-1-carboxylate
• SMILES: Cc1ccc(/N=C2\NC(=O)/C(=C/c3c(OC(=O)c4cccc5ccccc45)ccc4ccccc34)S2)cc1
• InChI: InChI=1S/C32H22N2O3S/c1-20-13-16-23(17-14-20)33-32-34-30(35)29(38-32)19-27-25-11-5-3-8-22(25)15-18-28(27)37-31(36)26-12-6-9-21-7-2-4-10-24(21)26/h2-19H,1H3,(H,33,34,35)/b29-19-
• InChIKey: MTPXXZSDTTZXGD-CEUNXORHSA-N
• XLogP: 7.41
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	7.41
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)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl] naphthalene-1-carboxylate?

The IUPAC name of [1-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl] naphthalene-1-carboxylate (CID 137043980) is [1-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl] naphthalene-1-carboxylate.

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

The canonical SMILES for [1-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl] naphthalene-1-carboxylate is Cc1ccc(/N=C2\NC(=O)/C(=C/c3c(OC(=O)c4cccc5ccccc45)ccc4ccccc34)S2)cc1.

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

The InChIKey is MTPXXZSDTTZXGD-CEUNXORHSA-N. The full InChI is InChI=1S/C32H22N2O3S/c1-20-13-16-23(17-14-20)33-32-34-30(35)29(38-32)19-27-25-11-5-3-8-22(25)15-18-28(27)37-31(36)26-12-6-9-21-7-2-4-10-24(21)26/h2-19H,1H3,(H,33,34,35)/b29-19-.

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

[1-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl] naphthalene-1-carboxylate has a molecular weight of 514.61 g/mol, XLogP of 7.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(Z)-[2-(4-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]naphthalen-2-yl] naphthalene-1-carboxylate is sourced from PubChem (CID 137043980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).