5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione

C21H19N3OS — CID 135954939

IUPAC5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione
SMILESCCc1cccc2c1N=C/C2=C\c1[nH]c(=S)n(-c2ccccc2C)c1O
InChIInChI=1S/C21H19N3OS/c1-3-14-8-6-9-16-15(12-22-19(14)16)11-17-20(25)24(21(26)23-17)18-10-5-4-7-13(18)2/h4-12,25H,3H2,1-2H3,(H,23,26)/b15-11+
InChIKeyJRYDGFSLZKPULO-RVDMUPIBSA-N
MW361.47 g/mol
LogP5.37
Rot. Bonds3

About 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione

5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione (PubChem CID 135954939) has the molecular formula C21H19N3OS and a molecular weight of 361.47 g/mol. Its IUPAC name is 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione.

Molecular Properties

Compound Name5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione
PubChem CID135954939
Molecular FormulaC21H19N3OS
Molecular Weight361.47 g/mol
Exact Mass361.12
IUPAC Name5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione
SMILESCCc1cccc2c1N=C/C2=C\c1[nH]c(=S)n(-c2ccccc2C)c1O
InChIInChI=1S/C21H19N3OS/c1-3-14-8-6-9-16-15(12-22-19(14)16)11-17-20(25)24(21(26)23-17)18-10-5-4-7-13(18)2/h4-12,25H,3H2,1-2H3,(H,23,26)/b15-11+
InChIKeyJRYDGFSLZKPULO-RVDMUPIBSA-N
XLogP5.37
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.47
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(Z)-(7-ethylindol-3-ylidene)methyl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 135432816
3-benzyl-5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
CID 135504626
5-ethyl-6-hydroxy-1-(2-methylphenyl)-2-sulfanylidenepyrimidin-4-one
CID 3904395
5-[(E)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-pyridin-3-yl-1,3-thiazole-2-thione
CID 135991435
4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 135841282
6-hydroxy-1-(2-methylphenyl)-5-[(Z)-pyrrol-2-ylidenemethyl]-2-sulfanylidenepyrimidin-4-one
CID 135440705
3-(3-chloro-4-fluorophenyl)-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazole-2-thione
CID 137140788
1-(2-fluorophenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 1134749
1-(4-ethylphenyl)-6-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidenepyrimidin-4-one
CID 3941895
N-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]adamantane-1-carboxamide
CID 137262737
N-(3,4-dimethylphenyl)-2-[5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]acetamide
CID 137076700
3-[(3,4-dichlorophenyl)methyl]-5-[(7-ethylindol-3-ylidene)methyl]-4-hydroxy-1,3-thiazol-2-one
CID 3453645

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione?
The IUPAC name of 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione (CID 135954939) is 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione.
What is the SMILES notation for 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione?
The canonical SMILES for 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione is CCc1cccc2c1N=C/C2=C\c1[nH]c(=S)n(-c2ccccc2C)c1O.
What is the InChIKey of 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione?
The InChIKey is JRYDGFSLZKPULO-RVDMUPIBSA-N. The full InChI is InChI=1S/C21H19N3OS/c1-3-14-8-6-9-16-15(12-22-19(14)16)11-17-20(25)24(21(26)23-17)18-10-5-4-7-13(18)2/h4-12,25H,3H2,1-2H3,(H,23,26)/b15-11+.
What are the key properties of 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione?
5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione has a molecular weight of 361.47 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-3-(2-methylphenyl)-1H-imidazole-2-thione is sourced from PubChem (CID 135954939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).