4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

C25H19ClN2O5S3 — CID 58644565

About 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid

4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (PubChem CID 58644565) has the molecular formula C25H19ClN2O5S3 and a molecular weight of 559.09 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• PubChem CID: 58644565
• Molecular Formula: C25H19ClN2O5S3
• Molecular Weight: 559.09 g/mol
• Exact Mass: 558.01
• IUPAC Name: 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(-c3cc(Cl)ccc3CO)cs2)SC1=S)Nc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C25H19ClN2O5S3/c26-17-4-1-15(12-29)20(10-17)16-9-19(35-13-16)11-21-23(31)28(25(34)36-21)8-7-22(30)27-18-5-2-14(3-6-18)24(32)33/h1-6,9-11,13,29H,7-8,12H2,(H,27,30)(H,32,33)/b21-11-
• InChIKey: HKCPIEBSXRLDSQ-NHDPSOOVSA-N
• XLogP: 5.49
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.09
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid (CID 58644565) is 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid.

What is the SMILES notation for 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The canonical SMILES for 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3cc(Cl)ccc3CO)cs2)SC1=S)Nc1ccc(C(=O)O)cc1.

What is the InChIKey of 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

The InChIKey is HKCPIEBSXRLDSQ-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H19ClN2O5S3/c26-17-4-1-15(12-29)20(10-17)16-9-19(35-13-16)11-21-23(31)28(25(34)36-21)8-7-22(30)27-18-5-2-14(3-6-18)24(32)33/h1-6,9-11,13,29H,7-8,12H2,(H,27,30)(H,32,33)/b21-11-.

What are the key properties of 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid?

4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid has a molecular weight of 559.09 g/mol, XLogP of 5.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[4-[5-chloro-2-(hydroxymethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]benzoic acid is sourced from PubChem (CID 58644565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).