[4-[(5Z)-5-[[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl] acetate

C32H25N3O4S2 — CID 127051685

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

[4-[(5Z)-5-[[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl] acetate (PubChem CID 127051685) has the molecular formula C32H25N3O4S2 and a molecular weight of 579.70 g/mol. Its IUPAC name is [4-[(5Z)-5-[[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[(5Z)-5-[[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl] acetate
• PubChem CID: 127051685
• Molecular Formula: C32H25N3O4S2
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.13
• IUPAC Name: [4-[(5Z)-5-[[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl] acetate
• SMILES: COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2/C=C2\SC(=S)N(c3ccc(OC(C)=O)cc3)C2=O)cc1
• InChI: InChI=1S/C32H25N3O4S2/c1-20(36)39-27-15-11-25(12-16-27)35-31(37)30(41-32(35)40)19-34-29(22-9-13-26(38-2)14-10-22)18-28(33-34)24-8-7-21-5-3-4-6-23(21)17-24/h3-17,19,29H,18H2,1-2H3/b30-19-
• InChIKey: LCOKHWVYKRQRDE-FSGOGVSDSA-N
• XLogP: 6.83
• TPSA: 71.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[(5Z)-5-[[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl] acetate?

The IUPAC name of [4-[(5Z)-5-[[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl] acetate (CID 127051685) is [4-[(5Z)-5-[[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl] acetate.

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

The canonical SMILES for [4-[(5Z)-5-[[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl] acetate is COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2/C=C2\SC(=S)N(c3ccc(OC(C)=O)cc3)C2=O)cc1.

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

The InChIKey is LCOKHWVYKRQRDE-FSGOGVSDSA-N. The full InChI is InChI=1S/C32H25N3O4S2/c1-20(36)39-27-15-11-25(12-16-27)35-31(37)30(41-32(35)40)19-34-29(22-9-13-26(38-2)14-10-22)18-28(33-34)24-8-7-21-5-3-4-6-23(21)17-24/h3-17,19,29H,18H2,1-2H3/b30-19-.

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

[4-[(5Z)-5-[[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl] acetate has a molecular weight of 579.70 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5Z)-5-[[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]phenyl] acetate is sourced from PubChem (CID 127051685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).