(5Z)-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-3-(9H-xanthen-9-yl)-1,3-thiazolidin-4-one

C32H33NO3S2 — CID 22303647

About (5Z)-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-3-(9H-xanthen-9-yl)-1,3-thiazolidin-4-one

(5Z)-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-3-(9H-xanthen-9-yl)-1,3-thiazolidin-4-one (PubChem CID 22303647) has the molecular formula C32H33NO3S2 and a molecular weight of 543.75 g/mol. Its IUPAC name is (5Z)-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-3-(9H-xanthen-9-yl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-3-(9H-xanthen-9-yl)-1,3-thiazolidin-4-one
• PubChem CID: 22303647
• Molecular Formula: C32H33NO3S2
• Molecular Weight: 543.75 g/mol
• Exact Mass: 543.19
• IUPAC Name: (5Z)-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-3-(9H-xanthen-9-yl)-1,3-thiazolidin-4-one
• SMILES: CCCCCCCCCOc1ccc(/C=C2\SC(=S)N(C3c4ccccc4Oc4ccccc43)C2=O)cc1
• InChI: InChI=1S/C32H33NO3S2/c1-2-3-4-5-6-7-12-21-35-24-19-17-23(18-20-24)22-29-31(34)33(32(37)38-29)30-25-13-8-10-15-27(25)36-28-16-11-9-14-26(28)30/h8-11,13-20,22,30H,2-7,12,21H2,1H3/b29-22-
• InChIKey: SMTGBWWSLHHJQC-IADYIPOJSA-N
• XLogP: 8.91
• TPSA: 38.77 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.75
LogP ≤ 5	8.91
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-3-(9H-xanthen-9-yl)-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-3-(9H-xanthen-9-yl)-1,3-thiazolidin-4-one (CID 22303647) is (5Z)-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-3-(9H-xanthen-9-yl)-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-3-(9H-xanthen-9-yl)-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-3-(9H-xanthen-9-yl)-1,3-thiazolidin-4-one is CCCCCCCCCOc1ccc(/C=C2\SC(=S)N(C3c4ccccc4Oc4ccccc43)C2=O)cc1.

What is the InChIKey of (5Z)-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-3-(9H-xanthen-9-yl)-1,3-thiazolidin-4-one?

The InChIKey is SMTGBWWSLHHJQC-IADYIPOJSA-N. The full InChI is InChI=1S/C32H33NO3S2/c1-2-3-4-5-6-7-12-21-35-24-19-17-23(18-20-24)22-29-31(34)33(32(37)38-29)30-25-13-8-10-15-27(25)36-28-16-11-9-14-26(28)30/h8-11,13-20,22,30H,2-7,12,21H2,1H3/b29-22-.

What are the key properties of (5Z)-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-3-(9H-xanthen-9-yl)-1,3-thiazolidin-4-one?

(5Z)-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-3-(9H-xanthen-9-yl)-1,3-thiazolidin-4-one has a molecular weight of 543.75 g/mol, XLogP of 8.91, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-nonoxyphenyl)methylidene]-2-sulfanylidene-3-(9H-xanthen-9-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 22303647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).