4-[3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid

C25H19Cl2NO5S3 — CID 58644536

About 4-[3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid

4-[3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid (PubChem CID 58644536) has the molecular formula C25H19Cl2NO5S3 and a molecular weight of 580.54 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid
• PubChem CID: 58644536
• Molecular Formula: C25H19Cl2NO5S3
• Molecular Weight: 580.54 g/mol
• Exact Mass: 578.98
• IUPAC Name: 4-[3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1OCCCN1C(=O)/C(=C/c2cc(-c3ccc(Cl)cc3Cl)cs2)SC1=S
• InChI: InChI=1S/C25H19Cl2NO5S3/c1-32-21-10-14(24(30)31)3-6-20(21)33-8-2-7-28-23(29)22(36-25(28)34)12-17-9-15(13-35-17)18-5-4-16(26)11-19(18)27/h3-6,9-13H,2,7-8H2,1H3,(H,30,31)/b22-12-
• InChIKey: QQUGTEFGUGWUAV-UUYOSTAYSA-N
• XLogP: 7.10
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.54
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 4-[3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid (CID 58644536) is 4-[3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

The canonical SMILES for 4-[3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCCCN1C(=O)/C(=C/c2cc(-c3ccc(Cl)cc3Cl)cs2)SC1=S.

What is the InChIKey of 4-[3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

The InChIKey is QQUGTEFGUGWUAV-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H19Cl2NO5S3/c1-32-21-10-14(24(30)31)3-6-20(21)33-8-2-7-28-23(29)22(36-25(28)34)12-17-9-15(13-35-17)18-5-4-16(26)11-19(18)27/h3-6,9-13H,2,7-8H2,1H3,(H,30,31)/b22-12-.

What are the key properties of 4-[3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid?

4-[3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid has a molecular weight of 580.54 g/mol, XLogP of 7.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[4-(2,4-dichlorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 58644536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).