(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

C31H34F2N6O4S — CID 154929013

About (5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione

(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 154929013) has the molecular formula C31H34F2N6O4S and a molecular weight of 624.71 g/mol. Its IUPAC name is (5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 154929013
• Molecular Formula: C31H34F2N6O4S
• Molecular Weight: 624.71 g/mol
• Exact Mass: 624.23
• IUPAC Name: (5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)(C)c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)C2=O)cc1
• InChI: InChI=1S/C31H34F2N6O4S/c1-30(2,3)22-6-4-21(5-7-22)14-26-28(41)39(29(42)44-26)16-27(40)37-12-10-36(11-13-37)17-31(43,18-38-20-34-19-35-38)24-9-8-23(32)15-25(24)33/h4-9,14-15,19-20,43H,10-13,16-18H2,1-3H3/b26-14-
• InChIKey: XKRHFBXYDNHHQK-WGARJPEWSA-N
• XLogP: 3.62
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.71
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione (CID 154929013) is (5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is CC(C)(C)c1ccc(/C=C2\SC(=O)N(CC(=O)N3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)C2=O)cc1.

What is the InChIKey of (5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is XKRHFBXYDNHHQK-WGARJPEWSA-N. The full InChI is InChI=1S/C31H34F2N6O4S/c1-30(2,3)22-6-4-21(5-7-22)14-26-28(41)39(29(42)44-26)16-27(40)37-12-10-36(11-13-37)17-31(43,18-38-20-34-19-35-38)24-9-8-23(32)15-25(24)33/h4-9,14-15,19-20,43H,10-13,16-18H2,1-3H3/b26-14-.

What are the key properties of (5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione?

(5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 624.71 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[(4-tert-butylphenyl)methylidene]-3-[2-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-2-oxoethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 154929013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).