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

C20H16N2OS2 — CID 135489918

IUPAC3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
SMILESCC1=Nc2ccccc2/C1=C\c1sc(=S)n(Cc2ccccc2)c1O
InChIInChI=1S/C20H16N2OS2/c1-13-16(15-9-5-6-10-17(15)21-13)11-18-19(23)22(20(24)25-18)12-14-7-3-2-4-8-14/h2-11,23H,12H2,1H3/b16-11-
InChIKeyZDXWDHRNYSIOPA-WJDWOHSUSA-N
MW364.50 g/mol
LogP5.68
Rot. Bonds3

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

3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione (PubChem CID 135489918) has the molecular formula C20H16N2OS2 and a molecular weight of 364.50 g/mol. Its IUPAC name is 3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
PubChem CID135489918
Molecular FormulaC20H16N2OS2
Molecular Weight364.50 g/mol
Exact Mass364.07
IUPAC Name3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
SMILESCC1=Nc2ccccc2/C1=C\c1sc(=S)n(Cc2ccccc2)c1O
InChIInChI=1S/C20H16N2OS2/c1-13-16(15-9-5-6-10-17(15)21-13)11-18-19(23)22(20(24)25-18)12-14-7-3-2-4-8-14/h2-11,23H,12H2,1H3/b16-11-
InChIKeyZDXWDHRNYSIOPA-WJDWOHSUSA-N
XLogP5.68
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.50
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 135459114
3-benzyl-4-hydroxy-5-[(Z)-(2-phenylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 171982962
3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 135648335
5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
CID 137268672
5-[(2-methylindol-3-ylidene)methyl]-3-(2-phenylethyl)-2-phenylimino-1,3-thiazol-4-ol
CID 137152093
3-(4-fluorophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135474156
3-cyclohexyl-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135719271
3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135517592
4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 1238532
4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione
CID 3108427
3-(3-fluorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 1202043
3-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 137068697

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione (CID 135489918) is 3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione is CC1=Nc2ccccc2/C1=C\c1sc(=S)n(Cc2ccccc2)c1O.
What is the InChIKey of 3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The InChIKey is ZDXWDHRNYSIOPA-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H16N2OS2/c1-13-16(15-9-5-6-10-17(15)21-13)11-18-19(23)22(20(24)25-18)12-14-7-3-2-4-8-14/h2-11,23H,12H2,1H3/b16-11-.
What are the key properties of 3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
3-benzyl-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione has a molecular weight of 364.50 g/mol, XLogP of 5.68, 3 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-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 135489918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).