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

C27H17F7N2O4S3 — CID 58643381

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

2-[4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-fluorophenyl]acetic acid (PubChem CID 58643381) has the molecular formula C27H17F7N2O4S3 and a molecular weight of 662.63 g/mol. Its IUPAC name is 2-[4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-fluorophenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-fluorophenyl]acetic acid
• PubChem CID: 58643381
• Molecular Formula: C27H17F7N2O4S3
• Molecular Weight: 662.63 g/mol
• Exact Mass: 662.02
• IUPAC Name: 2-[4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-fluorophenyl]acetic acid
• SMILES: O=C(O)Cc1ccc(NC(=O)CCN2C(=O)/C(=C/c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cs3)SC2=S)c(F)c1
• InChI: InChI=1S/C27H17F7N2O4S3/c28-19-5-13(6-23(38)39)1-2-20(19)35-22(37)3-4-36-24(40)21(43-25(36)41)11-18-9-15(12-42-18)14-7-16(26(29,30)31)10-17(8-14)27(32,33)34/h1-2,5,7-12H,3-4,6H2,(H,35,37)(H,38,39)/b21-11-
• InChIKey: ZZUKZHSJLLXUHW-NHDPSOOVSA-N
• XLogP: 7.45
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.63
LogP ≤ 5	7.45
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-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-fluorophenyl]acetic acid?

The IUPAC name of 2-[4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-fluorophenyl]acetic acid (CID 58643381) is 2-[4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-fluorophenyl]acetic acid.

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

The canonical SMILES for 2-[4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-fluorophenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)CCN2C(=O)/C(=C/c3cc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cs3)SC2=S)c(F)c1.

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

The InChIKey is ZZUKZHSJLLXUHW-NHDPSOOVSA-N. The full InChI is InChI=1S/C27H17F7N2O4S3/c28-19-5-13(6-23(38)39)1-2-20(19)35-22(37)3-4-36-24(40)21(43-25(36)41)11-18-9-15(12-42-18)14-7-16(26(29,30)31)10-17(8-14)27(32,33)34/h1-2,5,7-12H,3-4,6H2,(H,35,37)(H,38,39)/b21-11-.

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

2-[4-[3-[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-fluorophenyl]acetic acid has a molecular weight of 662.63 g/mol, XLogP of 7.45, 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-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-fluorophenyl]acetic acid is sourced from PubChem (CID 58643381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).