[2-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate

C25H19NO4S2 — CID 2261378

About [2-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate

[2-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate (PubChem CID 2261378) has the molecular formula C25H19NO4S2 and a molecular weight of 461.56 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate
• PubChem CID: 2261378
• Molecular Formula: C25H19NO4S2
• Molecular Weight: 461.56 g/mol
• Exact Mass: 461.08
• IUPAC Name: [2-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate
• SMILES: C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccc4ccccc34)c(OC)c2)SC1=S
• InChI: InChI=1S/C25H19NO4S2/c1-3-13-26-23(27)22(32-25(26)31)15-16-11-12-20(21(14-16)29-2)30-24(28)19-10-6-8-17-7-4-5-9-18(17)19/h3-12,14-15H,1,13H2,2H3/b22-15+
• InChIKey: KACXPXXYBUOHOB-PXLXIMEGSA-N
• XLogP: 5.45
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.56
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate?

The IUPAC name of [2-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate (CID 2261378) is [2-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate.

What is the SMILES notation for [2-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate?

The canonical SMILES for [2-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate is C=CCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccc4ccccc34)c(OC)c2)SC1=S.

What is the InChIKey of [2-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate?

The InChIKey is KACXPXXYBUOHOB-PXLXIMEGSA-N. The full InChI is InChI=1S/C25H19NO4S2/c1-3-13-26-23(27)22(32-25(26)31)15-16-11-12-20(21(14-16)29-2)30-24(28)19-10-6-8-17-7-4-5-9-18(17)19/h3-12,14-15H,1,13H2,2H3/b22-15+.

What are the key properties of [2-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate?

[2-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 461.56 g/mol, XLogP of 5.45, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(E)-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 2261378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).