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

C21H18N2OS2 — CID 135517592

IUPAC3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
SMILESCC1=Nc2ccccc2/C1=C\c1sc(=S)n(-c2ccc(C)c(C)c2)c1O
InChIInChI=1S/C21H18N2OS2/c1-12-8-9-15(10-13(12)2)23-20(24)19(26-21(23)25)11-17-14(3)22-18-7-5-4-6-16(17)18/h4-11,24H,1-3H3/b17-11-
InChIKeyDQBPKRYJIXUDBU-BOPFTXTBSA-N
MW378.52 g/mol
LogP6.24
Rot. Bonds2

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

3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione (PubChem CID 135517592) has the molecular formula C21H18N2OS2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
PubChem CID135517592
Molecular FormulaC21H18N2OS2
Molecular Weight378.52 g/mol
Exact Mass378.09
IUPAC Name3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
SMILESCC1=Nc2ccccc2/C1=C\c1sc(=S)n(-c2ccc(C)c(C)c2)c1O
InChIInChI=1S/C21H18N2OS2/c1-12-8-9-15(10-13(12)2)23-20(24)19(26-21(23)25)11-17-14(3)22-18-7-5-4-6-16(17)18/h4-11,24H,1-3H3/b17-11-
InChIKeyDQBPKRYJIXUDBU-BOPFTXTBSA-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'}

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Related Compounds

3-(4-fluorophenyl)-4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135474156
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-(4-bromo-3-chlorophenyl)-4-hydroxy-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 137068697
4-hydroxy-3-(4-methoxyphenyl)-5-[(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 1238532
5-[(2,5-dimethylindol-3-ylidene)methyl]-4-hydroxy-3-(3-methylphenyl)-1,3-thiazole-2-thione
CID 1328812
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
2-[4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 135459114
3-[4-hydroxy-5-[(Z)-(2-methylindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 135648335
5-[(2-methylindol-3-ylidene)methyl]-3-phenyl-2-phenylimino-1,3-thiazol-4-ol
CID 1205499
5-[(5-bromoindol-3-ylidene)methyl]-3-(3,4-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione
CID 137068619

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione (CID 135517592) is 3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione is CC1=Nc2ccccc2/C1=C\c1sc(=S)n(-c2ccc(C)c(C)c2)c1O.
What is the InChIKey of 3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
The InChIKey is DQBPKRYJIXUDBU-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H18N2OS2/c1-12-8-9-15(10-13(12)2)23-20(24)19(26-21(23)25)11-17-14(3)22-18-7-5-4-6-16(17)18/h4-11,24H,1-3H3/b17-11-.
What are the key properties of 3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione?
3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-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 3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 135517592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).