4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C25H18ClFN2O4S2 — CID 126337921

About 4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126337921) has the molecular formula C25H18ClFN2O4S2 and a molecular weight of 529.01 g/mol. Its IUPAC name is 4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 126337921
• Molecular Formula: C25H18ClFN2O4S2
• Molecular Weight: 529.01 g/mol
• Exact Mass: 528.04
• IUPAC Name: 4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C25H18ClFN2O4S2/c1-32-21-12-16(4-11-20(21)33-14-15-2-9-19(27)10-3-15)13-22-24(31)29(25(34)35-22)28-23(30)17-5-7-18(26)8-6-17/h2-13H,14H2,1H3,(H,28,30)/b22-13-
• InChIKey: PBFUPECMQONBPK-XKZIYDEJSA-N
• XLogP: 5.61
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.01
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', '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 4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of 4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126337921) is 4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

What is the SMILES notation for 4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The canonical SMILES for 4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc(F)cc1.

What is the InChIKey of 4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The InChIKey is PBFUPECMQONBPK-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H18ClFN2O4S2/c1-32-21-12-16(4-11-20(21)33-14-15-2-9-19(27)10-3-15)13-22-24(31)29(25(34)35-22)28-23(30)17-5-7-18(26)8-6-17/h2-13H,14H2,1H3,(H,28,30)/b22-13-.

What are the key properties of 4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 529.01 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(5Z)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126337921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).