2-[4-[2-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid

C25H23F6N3O3S3 — CID 11411019

About 2-[4-[2-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid

2-[4-[2-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid (PubChem CID 11411019) has the molecular formula C25H23F6N3O3S3 and a molecular weight of 623.67 g/mol. Its IUPAC name is 2-[4-[2-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid
• PubChem CID: 11411019
• Molecular Formula: C25H23F6N3O3S3
• Molecular Weight: 623.67 g/mol
• Exact Mass: 623.08
• IUPAC Name: 2-[4-[2-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid
• SMILES: C/C(=C1/SC(=S)N(CCN2CCN(CC(=O)O)CC2)C1=O)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1
• InChI: InChI=1S/C25H23F6N3O3S3/c1-14(19-10-16(13-39-19)15-8-17(24(26,27)28)11-18(9-15)25(29,30)31)21-22(37)34(23(38)40-21)7-6-32-2-4-33(5-3-32)12-20(35)36/h8-11,13H,2-7,12H2,1H3,(H,35,36)/b21-14-
• InChIKey: VERISOSHSNRFQA-STZFKDTASA-N
• XLogP: 5.75
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.67
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
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 2-[4-[2-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid (CID 11411019) is 2-[4-[2-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid.

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

The canonical SMILES for 2-[4-[2-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid is C/C(=C1/SC(=S)N(CCN2CCN(CC(=O)O)CC2)C1=O)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cs1.

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

The InChIKey is VERISOSHSNRFQA-STZFKDTASA-N. The full InChI is InChI=1S/C25H23F6N3O3S3/c1-14(19-10-16(13-39-19)15-8-17(24(26,27)28)11-18(9-15)25(29,30)31)21-22(37)34(23(38)40-21)7-6-32-2-4-33(5-3-32)12-20(35)36/h8-11,13H,2-7,12H2,1H3,(H,35,36)/b21-14-.

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

2-[4-[2-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid has a molecular weight of 623.67 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(5Z)-5-[1-[4-[3,5-bis(trifluoromethyl)phenyl]thiophen-2-yl]ethylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]ethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 11411019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).