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

C26H20F2N2O4S3 — CID 58642649

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

2-[4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenyl]propanoic acid (PubChem CID 58642649) has the molecular formula C26H20F2N2O4S3 and a molecular weight of 558.65 g/mol. Its IUPAC name is 2-[4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenyl]propanoic acid
• PubChem CID: 58642649
• Molecular Formula: C26H20F2N2O4S3
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.06
• IUPAC Name: 2-[4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenyl]propanoic acid
• SMILES: CC(C(=O)O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3cc(-c4ccc(F)c(F)c4)cs3)SC2=S)cc1
• InChI: InChI=1S/C26H20F2N2O4S3/c1-14(25(33)34)15-2-5-18(6-3-15)29-23(31)8-9-30-24(32)22(37-26(30)35)12-19-10-17(13-36-19)16-4-7-20(27)21(28)11-16/h2-7,10-14H,8-9H2,1H3,(H,29,31)(H,33,34)/b22-12-
• InChIKey: UEKVYRBGFMLYNU-UUYOSTAYSA-N
• XLogP: 6.11
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
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 2-[4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenyl]propanoic acid?

The IUPAC name of 2-[4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenyl]propanoic acid (CID 58642649) is 2-[4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenyl]propanoic acid.

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

The canonical SMILES for 2-[4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenyl]propanoic acid is CC(C(=O)O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3cc(-c4ccc(F)c(F)c4)cs3)SC2=S)cc1.

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

The InChIKey is UEKVYRBGFMLYNU-UUYOSTAYSA-N. The full InChI is InChI=1S/C26H20F2N2O4S3/c1-14(25(33)34)15-2-5-18(6-3-15)29-23(31)8-9-30-24(32)22(37-26(30)35)12-19-10-17(13-36-19)16-4-7-20(27)21(28)11-16/h2-7,10-14H,8-9H2,1H3,(H,29,31)(H,33,34)/b22-12-.

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

2-[4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenyl]propanoic acid has a molecular weight of 558.65 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]phenyl]propanoic acid is sourced from PubChem (CID 58642649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).