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

C20H15BrN2OS2 — CID 137068619

IUPAC5-[(5-bromoindol-3-ylidene)methyl]-3-(3,4-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione
SMILESCc1ccc(-n2c(O)c(C=C3C=Nc4ccc(Br)cc43)sc2=S)cc1C
InChIInChI=1S/C20H15BrN2OS2/c1-11-3-5-15(7-12(11)2)23-19(24)18(26-20(23)25)8-13-10-22-17-6-4-14(21)9-16(13)17/h3-10,24H,1-2H3
InChIKeyPUIVUPIQSJBQCH-UHFFFAOYSA-N
MW443.39 g/mol
LogP6.61
Rot. Bonds2

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

5-[(5-bromoindol-3-ylidene)methyl]-3-(3,4-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 137068619) has the molecular formula C20H15BrN2OS2 and a molecular weight of 443.39 g/mol. Its IUPAC name is 5-[(5-bromoindol-3-ylidene)methyl]-3-(3,4-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name5-[(5-bromoindol-3-ylidene)methyl]-3-(3,4-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione
PubChem CID137068619
Molecular FormulaC20H15BrN2OS2
Molecular Weight443.39 g/mol
Exact Mass441.98
IUPAC Name5-[(5-bromoindol-3-ylidene)methyl]-3-(3,4-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione
SMILESCc1ccc(-n2c(O)c(C=C3C=Nc4ccc(Br)cc43)sc2=S)cc1C
InChIInChI=1S/C20H15BrN2OS2/c1-11-3-5-15(7-12(11)2)23-19(24)18(26-20(23)25)8-13-10-22-17-6-4-14(21)9-16(13)17/h3-10,24H,1-2H3
InChIKeyPUIVUPIQSJBQCH-UHFFFAOYSA-N
XLogP6.61
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.39
LogP ≤ 56.61
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

5-[(5-bromoindol-3-ylidene)methyl]-3-(2,5-dimethylpyrrol-1-yl)-4-hydroxy-1,3-thiazole-2-thione
CID 137126657
5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[(4-methoxyphenyl)methyl]-1,3-thiazole-2-thione
CID 137126764
3-(3,4-dimethylphenyl)-4-hydroxy-5-[(E)-(2-methylindol-3-ylidene)methyl]-1,3-thiazole-2-thione
CID 135517592
5-[(5-bromoindol-3-ylidene)methyl]-1-(3-chloro-4-methylphenyl)-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 137129084
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-3-[(2R)-butan-2-yl]-4-hydroxy-1,3-thiazol-2-one
CID 135572103
3-[4-hydroxy-5-[(5-methoxyindol-3-ylidene)methyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 136920037
3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
CID 137272295
5-[(Z)-(5-bromoindol-3-ylidene)methyl]-3-[(4-bromophenyl)methyl]-4-hydroxy-1,3-thiazol-2-one
CID 135440871
5-[(5-bromoindol-3-ylidene)methyl]-6-hydroxy-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 136823787
3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid
CID 4514806
4-hydroxy-5-(indol-3-ylidenemethyl)-3-pyridin-3-yl-1,3-thiazole-2-thione
CID 1322802
2-[5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]-N-(2-methylphenyl)acetamide
CID 137076775

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-3-(3,4-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 5-[(5-bromoindol-3-ylidene)methyl]-3-(3,4-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione (CID 137068619) is 5-[(5-bromoindol-3-ylidene)methyl]-3-(3,4-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 5-[(5-bromoindol-3-ylidene)methyl]-3-(3,4-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 5-[(5-bromoindol-3-ylidene)methyl]-3-(3,4-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione is Cc1ccc(-n2c(O)c(C=C3C=Nc4ccc(Br)cc43)sc2=S)cc1C.
What is the InChIKey of 5-[(5-bromoindol-3-ylidene)methyl]-3-(3,4-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is PUIVUPIQSJBQCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2OS2/c1-11-3-5-15(7-12(11)2)23-19(24)18(26-20(23)25)8-13-10-22-17-6-4-14(21)9-16(13)17/h3-10,24H,1-2H3.
What are the key properties of 5-[(5-bromoindol-3-ylidene)methyl]-3-(3,4-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione?
5-[(5-bromoindol-3-ylidene)methyl]-3-(3,4-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 443.39 g/mol, XLogP of 6.61, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromoindol-3-ylidene)methyl]-3-(3,4-dimethylphenyl)-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 137068619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).