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

C22H13F2N3O5S4 — CID 58642142

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

2-[2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid (PubChem CID 58642142) has the molecular formula C22H13F2N3O5S4 and a molecular weight of 565.63 g/mol. Its IUPAC name is 2-[2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid
• PubChem CID: 58642142
• Molecular Formula: C22H13F2N3O5S4
• Molecular Weight: 565.63 g/mol
• Exact Mass: 564.97
• IUPAC Name: 2-[2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1nc(C(=O)C(=O)O)cs1
• InChI: InChI=1S/C22H13F2N3O5S4/c23-13-2-1-10(6-14(13)24)11-5-12(34-8-11)7-16-19(30)27(22(33)36-16)4-3-17(28)26-21-25-15(9-35-21)18(29)20(31)32/h1-2,5-9H,3-4H2,(H,31,32)(H,25,26,28)/b16-7-
• InChIKey: KCCIFTPBWGYCMW-APSNUPSMSA-N
• XLogP: 4.65
• TPSA: 116.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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-[2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid?

The IUPAC name of 2-[2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid (CID 58642142) is 2-[2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid.

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

The canonical SMILES for 2-[2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(F)c3)cs2)SC1=S)Nc1nc(C(=O)C(=O)O)cs1.

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

The InChIKey is KCCIFTPBWGYCMW-APSNUPSMSA-N. The full InChI is InChI=1S/C22H13F2N3O5S4/c23-13-2-1-10(6-14(13)24)11-5-12(34-8-11)7-16-19(30)27(22(33)36-16)4-3-17(28)26-21-25-15(9-35-21)18(29)20(31)32/h1-2,5-9H,3-4H2,(H,31,32)(H,25,26,28)/b16-7-.

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

2-[2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid has a molecular weight of 565.63 g/mol, XLogP of 4.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-[(5Z)-5-[[4-(3,4-difluorophenyl)thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-oxoacetic acid is sourced from PubChem (CID 58642142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).