(2Z)-2-[2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-hydroxyiminoacetic acid

C24H14F6N4O5S4 — CID 58642626

About (2Z)-2-[2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-hydroxyiminoacetic acid

(2Z)-2-[2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-hydroxyiminoacetic acid (PubChem CID 58642626) has the molecular formula C24H14F6N4O5S4 and a molecular weight of 680.65 g/mol. Its IUPAC name is (2Z)-2-[2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-hydroxyiminoacetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-hydroxyiminoacetic acid
• PubChem CID: 58642626
• Molecular Formula: C24H14F6N4O5S4
• Molecular Weight: 680.65 g/mol
• Exact Mass: 679.98
• IUPAC Name: (2Z)-2-[2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-hydroxyiminoacetic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S)Nc1nc(/C(=N/O)C(=O)O)cs1
• InChI: InChI=1S/C24H14F6N4O5S4/c25-23(26,27)12-3-10(4-13(6-12)24(28,29)30)11-5-14(41-8-11)7-16-19(36)34(22(40)43-16)2-1-17(35)32-21-31-15(9-42-21)18(33-39)20(37)38/h3-9,39H,1-2H2,(H,37,38)(H,31,32,35)/b16-7-,33-18-
• InChIKey: QUCAFMPSTBKYBN-JPXVSKAZSA-N
• XLogP: 6.40
• TPSA: 132.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.65
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-hydroxyiminoacetic acid?

The IUPAC name of (2Z)-2-[2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-hydroxyiminoacetic acid (CID 58642626) is (2Z)-2-[2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-hydroxyiminoacetic acid.

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

The canonical SMILES for (2Z)-2-[2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-hydroxyiminoacetic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S)Nc1nc(/C(=N/O)C(=O)O)cs1.

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

The InChIKey is QUCAFMPSTBKYBN-JPXVSKAZSA-N. The full InChI is InChI=1S/C24H14F6N4O5S4/c25-23(26,27)12-3-10(4-13(6-12)24(28,29)30)11-5-14(41-8-11)7-16-19(36)34(22(40)43-16)2-1-17(35)32-21-31-15(9-42-21)18(33-39)20(37)38/h3-9,39H,1-2H2,(H,37,38)(H,31,32,35)/b16-7-,33-18-.

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

(2Z)-2-[2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-hydroxyiminoacetic acid has a molecular weight of 680.65 g/mol, XLogP of 6.40, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[2-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-1,3-thiazol-4-yl]-2-hydroxyiminoacetic acid is sourced from PubChem (CID 58642626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).