5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione

C21H18N2OS2 — CID 1328812

IUPAC5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione
SMILESCC1=Nc2ccc(C)cc2C1=Cc1sc(=S)n(-c2cccc(C)c2)c1O
InChIInChI=1S/C21H18N2OS2/c1-12-5-4-6-15(9-12)23-20(24)19(26-21(23)25)11-16-14(3)22-18-8-7-13(2)10-17(16)18/h4-11,24H,1-3H3
InChIKeyBQNVQMZBPXCCPS-UHFFFAOYSA-N
MW378.52 g/mol
LogP6.24
Rot. Bonds2

About 5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione

5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione (PubChem CID 1328812) has the molecular formula C21H18N2OS2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione
PubChem CID1328812
Molecular FormulaC21H18N2OS2
Molecular Weight378.52 g/mol
Exact Mass378.09
IUPAC Name5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione
SMILESCC1=Nc2ccc(C)cc2C1=Cc1sc(=S)n(-c2cccc(C)c2)c1O
InChIInChI=1S/C21H18N2OS2/c1-12-5-4-6-15(9-12)23-20(24)19(26-21(23)25)11-16-14(3)22-18-8-7-13(2)10-17(16)18/h4-11,24H,1-3H3
InChIKeyBQNVQMZBPXCCPS-UHFFFAOYSA-N
XLogP6.24
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.52
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione with MolForge

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Related Compounds

3-(3-bromophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135659420
3-(3-fluorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 1202043
3-(2,4-dichlorophenyl)-5-[(E)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
CID 135436888
5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
CID 137268672
3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135517592
5-(benzimidazol-2-ylidenemethyl)-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione
CID 2034665
4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 1238532
5-[(Z)-(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3H-1,3-thiazole-2-thione
CID 135447388
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-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135489918
3-cyclohexyl-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135719271
5-(benzimidazol-2-ylidenemethyl)-3-(2,5-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione
CID 4762613

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione?
The IUPAC name of 5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione (CID 1328812) is 5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione?
The canonical SMILES for 5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione is CC1=Nc2ccc(C)cc2C1=Cc1sc(=S)n(-c2cccc(C)c2)c1O.
What is the InChIKey of 5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione?
The InChIKey is BQNVQMZBPXCCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2OS2/c1-12-5-4-6-15(9-12)23-20(24)19(26-21(23)25)11-16-14(3)22-18-8-7-13(2)10-17(16)18/h4-11,24H,1-3H3.
What are the key properties of 5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione?
5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione has a molecular weight of 378.52 g/mol, XLogP of 6.24, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione is sourced from PubChem (CID 1328812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).