3-[(E)-2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2-oxazole-5-thione

C28H23N3OS — CID 148538481

IUPAC3-[(E)-2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2-oxazole-5-thione
SMILESCC/C(=C(/c1ccc(/C=C/C2=NOC(=S)C2)cc1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C28H23N3OS/c1-2-25(20-6-4-3-5-7-20)28(22-13-15-26-23(16-22)18-29-30-26)21-11-8-19(9-12-21)10-14-24-17-27(33)32-31-24/h3-16,18H,2,17H2,1H3,(H,29,30)/b14-10+,28-25+
InChIKeyMRRPPIGXIYPNLS-ARQVJJLASA-N
MW449.58 g/mol
LogP7.05
Rot. Bonds6

About 3-[(E)-2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2-oxazole-5-thione

3-[(E)-2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2-oxazole-5-thione (PubChem CID 148538481) has the molecular formula C28H23N3OS and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-[(E)-2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2-oxazole-5-thione.

Molecular Properties

Compound Name3-[(E)-2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2-oxazole-5-thione
PubChem CID148538481
Molecular FormulaC28H23N3OS
Molecular Weight449.58 g/mol
Exact Mass449.16
IUPAC Name3-[(E)-2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2-oxazole-5-thione
SMILESCC/C(=C(/c1ccc(/C=C/C2=NOC(=S)C2)cc1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C28H23N3OS/c1-2-25(20-6-4-3-5-7-20)28(22-13-15-26-23(16-22)18-29-30-26)21-11-8-19(9-12-21)10-14-24-17-27(33)32-31-24/h3-16,18H,2,17H2,1H3,(H,29,30)/b14-10+,28-25+
InChIKeyMRRPPIGXIYPNLS-ARQVJJLASA-N
XLogP7.05
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793318
3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793317
(E)-2-[4-[1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenesulfonamide
CID 123870308
ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate
CID 66794771
3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793616
3-[4-[(Z)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793617
3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245
(E)-3-[4-[(E)-4-hydroxy-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 56942104
3-[4-[2-[4-(carboxymethyl)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66800011
(E)-3-[4-[(E)-4-chloro-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 56941386
3-[4-[1-(1H-indazol-5-yl)-2-pyrimidin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66802169
5-[(Z)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]-1H-indazole
CID 141327784

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2-oxazole-5-thione?
The IUPAC name of 3-[(E)-2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2-oxazole-5-thione (CID 148538481) is 3-[(E)-2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2-oxazole-5-thione.
What is the SMILES notation for 3-[(E)-2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2-oxazole-5-thione?
The canonical SMILES for 3-[(E)-2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2-oxazole-5-thione is CC/C(=C(/c1ccc(/C=C/C2=NOC(=S)C2)cc1)c1ccc2[nH]ncc2c1)c1ccccc1.
What is the InChIKey of 3-[(E)-2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2-oxazole-5-thione?
The InChIKey is MRRPPIGXIYPNLS-ARQVJJLASA-N. The full InChI is InChI=1S/C28H23N3OS/c1-2-25(20-6-4-3-5-7-20)28(22-13-15-26-23(16-22)18-29-30-26)21-11-8-19(9-12-21)10-14-24-17-27(33)32-31-24/h3-16,18H,2,17H2,1H3,(H,29,30)/b14-10+,28-25+.
What are the key properties of 3-[(E)-2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2-oxazole-5-thione?
3-[(E)-2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2-oxazole-5-thione has a molecular weight of 449.58 g/mol, XLogP of 7.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenyl]-4H-1,2-oxazole-5-thione is sourced from PubChem (CID 148538481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).