4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid

C31H27F4N3O6S3 — CID 58644019

About 4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid

4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid (PubChem CID 58644019) has the molecular formula C31H27F4N3O6S3 and a molecular weight of 709.77 g/mol. Its IUPAC name is 4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
• PubChem CID: 58644019
• Molecular Formula: C31H27F4N3O6S3
• Molecular Weight: 709.77 g/mol
• Exact Mass: 709.10
• IUPAC Name: 4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid
• SMILES: CC(C)(C)OC(=O)NCc1cc(C(=O)O)ccc1NC(=O)CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(C(F)(F)F)c3)cs2)SC1=S
• InChI: InChI=1S/C31H27F4N3O6S3/c1-30(2,3)44-28(43)36-14-18-10-17(27(41)42)5-7-23(18)37-25(39)8-9-38-26(40)24(47-29(38)45)13-20-11-19(15-46-20)16-4-6-22(32)21(12-16)31(33,34)35/h4-7,10-13,15H,8-9,14H2,1-3H3,(H,36,43)(H,37,39)(H,41,42)/b24-13-
• InChIKey: ZNGNOZKVUXKJJB-CFRMEGHHSA-N
• XLogP: 7.53
• TPSA: 125.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.77
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?

The IUPAC name of 4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid (CID 58644019) is 4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid.

What is the SMILES notation for 4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?

The canonical SMILES for 4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid is CC(C)(C)OC(=O)NCc1cc(C(=O)O)ccc1NC(=O)CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(C(F)(F)F)c3)cs2)SC1=S.

What is the InChIKey of 4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?

The InChIKey is ZNGNOZKVUXKJJB-CFRMEGHHSA-N. The full InChI is InChI=1S/C31H27F4N3O6S3/c1-30(2,3)44-28(43)36-14-18-10-17(27(41)42)5-7-23(18)37-25(39)8-9-38-26(40)24(47-29(38)45)13-20-11-19(15-46-20)16-4-6-22(32)21(12-16)31(33,34)35/h4-7,10-13,15H,8-9,14H2,1-3H3,(H,36,43)(H,37,39)(H,41,42)/b24-13-.

What are the key properties of 4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid?

4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid has a molecular weight of 709.77 g/mol, XLogP of 7.53, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoic acid is sourced from PubChem (CID 58644019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).