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

C30H31ClF2N6O4S — CID 153409052

IUPAC5-[(4-chlorophenyl)methylidene]-3-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-4-oxopentyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CCCN1C(=O)SC(=Cc2ccc(Cl)cc2)C1=O)CN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C30H31ClF2N6O4S/c31-22-5-3-21(4-6-22)14-27-28(41)39(29(42)44-27)9-1-2-24(40)16-36-10-12-37(13-11-36)17-30(43,18-38-20-34-19-35-38)25-8-7-23(32)15-26(25)33/h3-8,14-15,19-20,43H,1-2,9-13,16-18H2
InChIKeyDYXCLOAQODMWOR-UHFFFAOYSA-N
MW645.13 g/mol
LogP3.80
Rot. Bonds12

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

5-[(4-chlorophenyl)methylidene]-3-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-4-oxopentyl]-1,3-thiazolidine-2,4-dione (PubChem CID 153409052) has the molecular formula C30H31ClF2N6O4S and a molecular weight of 645.13 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methylidene]-3-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-4-oxopentyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methylidene]-3-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-4-oxopentyl]-1,3-thiazolidine-2,4-dione
PubChem CID153409052
Molecular FormulaC30H31ClF2N6O4S
Molecular Weight645.13 g/mol
Exact Mass644.18
IUPAC Name5-[(4-chlorophenyl)methylidene]-3-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-4-oxopentyl]-1,3-thiazolidine-2,4-dione
SMILESO=C(CCCN1C(=O)SC(=Cc2ccc(Cl)cc2)C1=O)CN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1
InChIInChI=1S/C30H31ClF2N6O4S/c31-22-5-3-21(4-6-22)14-27-28(41)39(29(42)44-27)9-1-2-24(40)16-36-10-12-37(13-11-36)17-30(43,18-38-20-34-19-35-38)25-8-7-23(32)15-26(25)33/h3-8,14-15,19-20,43H,1-2,9-13,16-18H2
InChIKeyDYXCLOAQODMWOR-UHFFFAOYSA-N
XLogP3.80
TPSA111.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.13
LogP ≤ 53.80
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'}

Analyze 5-[(4-chlorophenyl)methylidene]-3-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-4-oxopentyl]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methylidene]-3-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-4-oxopentyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methylidene]-3-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-4-oxopentyl]-1,3-thiazolidine-2,4-dione (CID 153409052) is 5-[(4-chlorophenyl)methylidene]-3-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-4-oxopentyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methylidene]-3-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-4-oxopentyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methylidene]-3-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-4-oxopentyl]-1,3-thiazolidine-2,4-dione is O=C(CCCN1C(=O)SC(=Cc2ccc(Cl)cc2)C1=O)CN1CCN(CC(O)(Cn2cncn2)c2ccc(F)cc2F)CC1.
What is the InChIKey of 5-[(4-chlorophenyl)methylidene]-3-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-4-oxopentyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is DYXCLOAQODMWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N6O4S/c31-22-5-3-21(4-6-22)14-27-28(41)39(29(42)44-27)9-1-2-24(40)16-36-10-12-37(13-11-36)17-30(43,18-38-20-34-19-35-38)25-8-7-23(32)15-26(25)33/h3-8,14-15,19-20,43H,1-2,9-13,16-18H2.
What are the key properties of 5-[(4-chlorophenyl)methylidene]-3-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-4-oxopentyl]-1,3-thiazolidine-2,4-dione?
5-[(4-chlorophenyl)methylidene]-3-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-4-oxopentyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 645.13 g/mol, XLogP of 3.80, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methylidene]-3-[5-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propyl]piperazin-1-yl]-4-oxopentyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 153409052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).