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

C30H34F2N6O4S — CID 163286049

IUPAC3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(C=C2SC(=O)N(CCCN3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)C2=O)cc1
InChIInChI=1S/C30H34F2N6O4S/c1-2-42-24-7-4-22(5-8-24)16-27-28(39)38(29(40)43-27)11-3-10-35-12-14-36(15-13-35)18-30(41,19-37-21-33-20-34-37)25-9-6-23(31)17-26(25)32/h4-9,16-17,20-21,41H,2-3,10-15,18-19H2,1H3
InChIKeyDOTWTVHUXZSTNM-UHFFFAOYSA-N
MW612.70 g/mol
LogP3.59
Rot. Bonds12

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

3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 163286049) has the molecular formula C30H34F2N6O4S and a molecular weight of 612.70 g/mol. Its IUPAC name is 3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID163286049
Molecular FormulaC30H34F2N6O4S
Molecular Weight612.70 g/mol
Exact Mass612.23
IUPAC Name3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCCOc1ccc(C=C2SC(=O)N(CCCN3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)C2=O)cc1
InChIInChI=1S/C30H34F2N6O4S/c1-2-42-24-7-4-22(5-8-24)16-27-28(39)38(29(40)43-27)11-3-10-35-12-14-36(15-13-35)18-30(41,19-37-21-33-20-34-37)25-9-6-23(31)17-26(25)32/h4-9,16-17,20-21,41H,2-3,10-15,18-19H2,1H3
InChIKeyDOTWTVHUXZSTNM-UHFFFAOYSA-N
XLogP3.59
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.70
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 163286049) is 3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is CCOc1ccc(C=C2SC(=O)N(CCCN3CCN(CC(O)(Cn4cncn4)c4ccc(F)cc4F)CC3)C2=O)cc1.
What is the InChIKey of 3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is DOTWTVHUXZSTNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N6O4S/c1-2-42-24-7-4-22(5-8-24)16-27-28(39)38(29(40)43-27)11-3-10-35-12-14-36(15-13-35)18-30(41,19-37-21-33-20-34-37)25-9-6-23(31)17-26(25)32/h4-9,16-17,20-21,41H,2-3,10-15,18-19H2,1H3.
What are the key properties of 3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 612.70 g/mol, XLogP of 3.59, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]propyl]-5-[(4-ethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 163286049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).