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

C27H25NO3S2 — CID 6030373

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

[4-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate (PubChem CID 6030373) has the molecular formula C27H25NO3S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is [4-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate
• PubChem CID: 6030373
• Molecular Formula: C27H25NO3S2
• Molecular Weight: 475.64 g/mol
• Exact Mass: 475.13
• IUPAC Name: [4-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate
• SMILES: CCCCCCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccc4ccccc34)cc2)SC1=S
• InChI: InChI=1S/C27H25NO3S2/c1-2-3-4-7-17-28-25(29)24(33-27(28)32)18-19-13-15-21(16-14-19)31-26(30)23-12-8-10-20-9-5-6-11-22(20)23/h5-6,8-16,18H,2-4,7,17H2,1H3/b24-18+
• InChIKey: FUQDYFUVDVAZMF-HKOYGPOVSA-N
• XLogP: 6.84
• TPSA: 46.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.64
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 [4-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate?

The IUPAC name of [4-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate (CID 6030373) is [4-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate.

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

The canonical SMILES for [4-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate is CCCCCCN1C(=O)/C(=C\c2ccc(OC(=O)c3cccc4ccccc34)cc2)SC1=S.

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

The InChIKey is FUQDYFUVDVAZMF-HKOYGPOVSA-N. The full InChI is InChI=1S/C27H25NO3S2/c1-2-3-4-7-17-28-25(29)24(33-27(28)32)18-19-13-15-21(16-14-19)31-26(30)23-12-8-10-20-9-5-6-11-22(20)23/h5-6,8-16,18H,2-4,7,17H2,1H3/b24-18+.

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

[4-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate has a molecular weight of 475.64 g/mol, XLogP of 6.84, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] naphthalene-1-carboxylate is sourced from PubChem (CID 6030373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).