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

C24H22F2N2O4S3 — CID 58643244

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

3-[[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarbonyl]amino]propanoic acid (PubChem CID 58643244) has the molecular formula C24H22F2N2O4S3 and a molecular weight of 536.65 g/mol. Its IUPAC name is 3-[[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarbonyl]amino]propanoic acid
• PubChem CID: 58643244
• Molecular Formula: C24H22F2N2O4S3
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.07
• IUPAC Name: 3-[[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarbonyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)C1CCC(N2C(=O)/C(=C/c3cc(-c4ccc(F)c(F)c4)cs3)SC2=S)CC1
• InChI: InChI=1S/C24H22F2N2O4S3/c25-18-6-3-14(10-19(18)26)15-9-17(34-12-15)11-20-23(32)28(24(33)35-20)16-4-1-13(2-5-16)22(31)27-8-7-21(29)30/h3,6,9-13,16H,1-2,4-5,7-8H2,(H,27,31)(H,29,30)/b20-11-
• InChIKey: YSNWUYWTKOTUFR-JAIQZWGSSA-N
• XLogP: 5.04
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	5.04
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 3-[[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarbonyl]amino]propanoic acid?

The IUPAC name of 3-[[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarbonyl]amino]propanoic acid (CID 58643244) is 3-[[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarbonyl]amino]propanoic acid.

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

The canonical SMILES for 3-[[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarbonyl]amino]propanoic acid is O=C(O)CCNC(=O)C1CCC(N2C(=O)/C(=C/c3cc(-c4ccc(F)c(F)c4)cs3)SC2=S)CC1.

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

The InChIKey is YSNWUYWTKOTUFR-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H22F2N2O4S3/c25-18-6-3-14(10-19(18)26)15-9-17(34-12-15)11-20-23(32)28(24(33)35-20)16-4-1-13(2-5-16)22(31)27-8-7-21(29)30/h3,6,9-13,16H,1-2,4-5,7-8H2,(H,27,31)(H,29,30)/b20-11-.

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

3-[[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarbonyl]amino]propanoic acid has a molecular weight of 536.65 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarbonyl]amino]propanoic acid is sourced from PubChem (CID 58643244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).