(2S,4S)-4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]piperidine-2-carboxylic acid

C24H21F4N3O4S3 — CID 58644267

About (2S,4S)-4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]piperidine-2-carboxylic acid

(2S,4S)-4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]piperidine-2-carboxylic acid (PubChem CID 58644267) has the molecular formula C24H21F4N3O4S3 and a molecular weight of 587.64 g/mol. Its IUPAC name is (2S,4S)-4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,4S)-4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]piperidine-2-carboxylic acid
• PubChem CID: 58644267
• Molecular Formula: C24H21F4N3O4S3
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.06
• IUPAC Name: (2S,4S)-4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]piperidine-2-carboxylic acid
• SMILES: O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(C(F)(F)F)c3)cs2)SC1=S)N[C@H]1CCN[C@H](C(=O)O)C1
• InChI: InChI=1S/C24H21F4N3O4S3/c25-17-2-1-12(8-16(17)24(26,27)28)13-7-15(37-11-13)10-19-21(33)31(23(36)38-19)6-4-20(32)30-14-3-5-29-18(9-14)22(34)35/h1-2,7-8,10-11,14,18,29H,3-6,9H2,(H,30,32)(H,34,35)/b19-10-/t14-,18-/m0/s1
• InChIKey: ATHIVDIXDSEETE-ZKGIGPEPSA-N
• XLogP: 4.49
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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 (2S,4S)-4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]piperidine-2-carboxylic acid?

The IUPAC name of (2S,4S)-4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]piperidine-2-carboxylic acid (CID 58644267) is (2S,4S)-4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]piperidine-2-carboxylic acid.

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

The canonical SMILES for (2S,4S)-4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]piperidine-2-carboxylic acid is O=C(CCN1C(=O)/C(=C/c2cc(-c3ccc(F)c(C(F)(F)F)c3)cs2)SC1=S)N[C@H]1CCN[C@H](C(=O)O)C1.

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

The InChIKey is ATHIVDIXDSEETE-ZKGIGPEPSA-N. The full InChI is InChI=1S/C24H21F4N3O4S3/c25-17-2-1-12(8-16(17)24(26,27)28)13-7-15(37-11-13)10-19-21(33)31(23(36)38-19)6-4-20(32)30-14-3-5-29-18(9-14)22(34)35/h1-2,7-8,10-11,14,18,29H,3-6,9H2,(H,30,32)(H,34,35)/b19-10-/t14-,18-/m0/s1.

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

(2S,4S)-4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]piperidine-2-carboxylic acid has a molecular weight of 587.64 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-[3-[(5Z)-5-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]piperidine-2-carboxylic acid is sourced from PubChem (CID 58644267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).