3-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-piperazin-1-ylbenzoic acid

C28H24F2N4O4S3 — CID 58643953

About 3-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-piperazin-1-ylbenzoic acid

3-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-piperazin-1-ylbenzoic acid (PubChem CID 58643953) has the molecular formula C28H24F2N4O4S3 and a molecular weight of 614.72 g/mol. Its IUPAC name is 3-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-piperazin-1-ylbenzoic acid.

Molecular Properties

• Compound Name: 3-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-piperazin-1-ylbenzoic acid
• PubChem CID: 58643953
• Molecular Formula: C28H24F2N4O4S3
• Molecular Weight: 614.72 g/mol
• Exact Mass: 614.09
• IUPAC Name: 3-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-piperazin-1-ylbenzoic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1cc(C(=O)O)ccc1N1CCNCC1
• InChI: InChI=1S/C28H24F2N4O4S3/c29-20-3-1-16(12-21(20)30)18-11-19(40-15-18)14-24-26(36)34(28(39)41-24)8-5-25(35)32-22-13-17(27(37)38)2-4-23(22)33-9-6-31-7-10-33/h1-4,11-15,31H,5-10H2,(H,32,35)(H,37,38)/b24-14-
• InChIKey: IUMTZNSILQYWBH-OYKKKHCWSA-N
• XLogP: 5.03
• TPSA: 101.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.72
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	3
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-piperazin-1-ylbenzoic acid?

The IUPAC name of 3-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-piperazin-1-ylbenzoic acid (CID 58643953) is 3-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-piperazin-1-ylbenzoic acid.

What is the SMILES notation for 3-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-piperazin-1-ylbenzoic acid?

The canonical SMILES for 3-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-piperazin-1-ylbenzoic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1cc(C(=O)O)ccc1N1CCNCC1.

What is the InChIKey of 3-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-piperazin-1-ylbenzoic acid?

The InChIKey is IUMTZNSILQYWBH-OYKKKHCWSA-N. The full InChI is InChI=1S/C28H24F2N4O4S3/c29-20-3-1-16(12-21(20)30)18-11-19(40-15-18)14-24-26(36)34(28(39)41-24)8-5-25(35)32-22-13-17(27(37)38)2-4-23(22)33-9-6-31-7-10-33/h1-4,11-15,31H,5-10H2,(H,32,35)(H,37,38)/b24-14-.

What are the key properties of 3-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-piperazin-1-ylbenzoic acid?

3-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-piperazin-1-ylbenzoic acid has a molecular weight of 614.72 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-piperazin-1-ylbenzoic acid is sourced from PubChem (CID 58643953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).