(2S)-2-[[2-[[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-hydroxypropanoic acid

C21H15F6N3O5S3 — CID 58642159

About (2S)-2-[[2-[[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[2-[[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-hydroxypropanoic acid (PubChem CID 58642159) has the molecular formula C21H15F6N3O5S3 and a molecular weight of 599.56 g/mol. Its IUPAC name is (2S)-2-[[2-[[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 58642159
• Molecular Formula: C21H15F6N3O5S3
• Molecular Weight: 599.56 g/mol
• Exact Mass: 599.01
• IUPAC Name: (2S)-2-[[2-[[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-hydroxypropanoic acid
• SMILES: O=C(CNN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C21H15F6N3O5S3/c22-20(23,24)11-1-9(2-12(4-11)21(25,26)27)10-3-13(37-8-10)5-15-17(33)30(19(36)38-15)28-6-16(32)29-14(7-31)18(34)35/h1-5,8,14,28,31H,6-7H2,(H,29,32)(H,34,35)/b15-5-/t14-/m0/s1
• InChIKey: SORPKQHYGYRTIV-URIHLITRSA-N
• XLogP: 3.72
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.56
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
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 (2S)-2-[[2-[[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[2-[[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-hydroxypropanoic acid (CID 58642159) is (2S)-2-[[2-[[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-hydroxypropanoic acid.

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

The canonical SMILES for (2S)-2-[[2-[[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-hydroxypropanoic acid is O=C(CNN1C(=O)/C(=C/c2cc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cs2)SC1=S)N[C@@H](CO)C(=O)O.

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

The InChIKey is SORPKQHYGYRTIV-URIHLITRSA-N. The full InChI is InChI=1S/C21H15F6N3O5S3/c22-20(23,24)11-1-9(2-12(4-11)21(25,26)27)10-3-13(37-8-10)5-15-17(33)30(19(36)38-15)28-6-16(32)29-14(7-31)18(34)35/h1-5,8,14,28,31H,6-7H2,(H,29,32)(H,34,35)/b15-5-/t14-/m0/s1.

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

(2S)-2-[[2-[[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-hydroxypropanoic acid has a molecular weight of 599.56 g/mol, XLogP of 3.72, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(5Z)-5-[[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]acetyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 58642159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).