4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-2-enyl]-1,3-thiazolidin-2-one

C20H23F2N5O2S — CID 10003097

IUPAC4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-2-enyl]-1,3-thiazolidin-2-one
SMILESO=C1SCC(/C=C/C(O)C(F)(F)c2ccccc2)N1C/C=C/CCCc1nn[nH]n1
InChIInChI=1S/C20H23F2N5O2S/c21-20(22,15-8-4-3-5-9-15)17(28)12-11-16-14-30-19(29)27(16)13-7-2-1-6-10-18-23-25-26-24-18/h2-5,7-9,11-12,16-17,28H,1,6,10,13-14H2,(H,23,24,25,26)/b7-2+,12-11+
InChIKeyQDAWEHCNNMEAKU-WTWWLZGVSA-N
MW435.50 g/mol
LogP3.33
Rot. Bonds10

About 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-2-enyl]-1,3-thiazolidin-2-one

4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-2-enyl]-1,3-thiazolidin-2-one (PubChem CID 10003097) has the molecular formula C20H23F2N5O2S and a molecular weight of 435.50 g/mol. Its IUPAC name is 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-2-enyl]-1,3-thiazolidin-2-one.

Molecular Properties

Compound Name4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-2-enyl]-1,3-thiazolidin-2-one
PubChem CID10003097
Molecular FormulaC20H23F2N5O2S
Molecular Weight435.50 g/mol
Exact Mass435.15
IUPAC Name4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-2-enyl]-1,3-thiazolidin-2-one
SMILESO=C1SCC(/C=C/C(O)C(F)(F)c2ccccc2)N1C/C=C/CCCc1nn[nH]n1
InChIInChI=1S/C20H23F2N5O2S/c21-20(22,15-8-4-3-5-9-15)17(28)12-11-16-14-30-19(29)27(16)13-7-2-1-6-10-18-23-25-26-24-18/h2-5,7-9,11-12,16-17,28H,1,6,10,13-14H2,(H,23,24,25,26)/b7-2+,12-11+
InChIKeyQDAWEHCNNMEAKU-WTWWLZGVSA-N
XLogP3.33
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-2-enyl]-1,3-thiazolidin-2-one?
The IUPAC name of 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-2-enyl]-1,3-thiazolidin-2-one (CID 10003097) is 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-2-enyl]-1,3-thiazolidin-2-one.
What is the SMILES notation for 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-2-enyl]-1,3-thiazolidin-2-one?
The canonical SMILES for 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-2-enyl]-1,3-thiazolidin-2-one is O=C1SCC(/C=C/C(O)C(F)(F)c2ccccc2)N1C/C=C/CCCc1nn[nH]n1.
What is the InChIKey of 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-2-enyl]-1,3-thiazolidin-2-one?
The InChIKey is QDAWEHCNNMEAKU-WTWWLZGVSA-N. The full InChI is InChI=1S/C20H23F2N5O2S/c21-20(22,15-8-4-3-5-9-15)17(28)12-11-16-14-30-19(29)27(16)13-7-2-1-6-10-18-23-25-26-24-18/h2-5,7-9,11-12,16-17,28H,1,6,10,13-14H2,(H,23,24,25,26)/b7-2+,12-11+.
What are the key properties of 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-2-enyl]-1,3-thiazolidin-2-one?
4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-2-enyl]-1,3-thiazolidin-2-one has a molecular weight of 435.50 g/mol, XLogP of 3.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4,4-difluoro-3-hydroxy-4-phenylbut-1-enyl]-3-[(E)-6-(2H-tetrazol-5-yl)hex-2-enyl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 10003097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).