3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione

C25H18N2OS2 — CID 171982962

IUPAC3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
SMILESOc1c(/C=C2\C(c3ccccc3)=Nc3ccccc32)sc(=S)n1Cc1ccccc1
InChIInChI=1S/C25H18N2OS2/c28-24-22(30-25(29)27(24)16-17-9-3-1-4-10-17)15-20-19-13-7-8-14-21(19)26-23(20)18-11-5-2-6-12-18/h1-15,28H,16H2/b20-15-
InChIKeyQAIJPTJKVPRDCL-HKWRFOASSA-N
MW426.57 g/mol
LogP6.71
Rot. Bonds4

About 3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione

3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione (PubChem CID 171982962) has the molecular formula C25H18N2OS2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
PubChem CID171982962
Molecular FormulaC25H18N2OS2
Molecular Weight426.57 g/mol
Exact Mass426.09
IUPAC Name3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
SMILESOc1c(/C=C2\C(c3ccccc3)=Nc3ccccc32)sc(=S)n1Cc1ccccc1
InChIInChI=1S/C25H18N2OS2/c28-24-22(30-25(29)27(24)16-17-9-3-1-4-10-17)15-20-19-13-7-8-14-21(19)26-23(20)18-11-5-2-6-12-18/h1-15,28H,16H2/b20-15-
InChIKeyQAIJPTJKVPRDCL-HKWRFOASSA-N
XLogP6.71
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione (CID 171982962) is 3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione is Oc1c(/C=C2\C(c3ccccc3)=Nc3ccccc32)sc(=S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The InChIKey is QAIJPTJKVPRDCL-HKWRFOASSA-N. The full InChI is InChI=1S/C25H18N2OS2/c28-24-22(30-25(29)27(24)16-17-9-3-1-4-10-17)15-20-19-13-7-8-14-21(19)26-23(20)18-11-5-2-6-12-18/h1-15,28H,16H2/b20-15-.
What are the key properties of 3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione has a molecular weight of 426.57 g/mol, XLogP of 6.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 171982962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).