[4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate

C22H15NO3S2 — CID 126356123

About [4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate

[4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate (PubChem CID 126356123) has the molecular formula C22H15NO3S2 and a molecular weight of 405.50 g/mol. Its IUPAC name is [4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
• PubChem CID: 126356123
• Molecular Formula: C22H15NO3S2
• Molecular Weight: 405.50 g/mol
• Exact Mass: 405.05
• IUPAC Name: [4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate
• SMILES: CC(=O)Oc1ccc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)cc1
• InChI: InChI=1S/C22H15NO3S2/c1-14(24)26-17-11-9-15(10-12-17)13-20-21(25)23(22(27)28-20)19-8-4-6-16-5-2-3-7-18(16)19/h2-13H,1H3/b20-13-
• InChIKey: YCIQQHLEUFQWIC-MOSHPQCFSA-N
• XLogP: 5.17
• TPSA: 46.61 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.50
LogP ≤ 5	5.17
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': '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-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate?

The IUPAC name of [4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate (CID 126356123) is [4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate.

What is the SMILES notation for [4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate?

The canonical SMILES for [4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate is CC(=O)Oc1ccc(/C=C2\SC(=S)N(c3cccc4ccccc34)C2=O)cc1.

What is the InChIKey of [4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate?

The InChIKey is YCIQQHLEUFQWIC-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H15NO3S2/c1-14(24)26-17-11-9-15(10-12-17)13-20-21(25)23(22(27)28-20)19-8-4-6-16-5-2-3-7-18(16)19/h2-13H,1H3/b20-13-.

What are the key properties of [4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate?

[4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate has a molecular weight of 405.50 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-(3-naphthalen-1-yl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl] acetate is sourced from PubChem (CID 126356123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).