3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione

C18H11BrN2OS2 — CID 137272295

IUPAC3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
SMILESOc1c(/C=C2/C=Nc3ccccc32)sc(=S)n1-c1ccccc1Br
InChIInChI=1S/C18H11BrN2OS2/c19-13-6-2-4-8-15(13)21-17(22)16(24-18(21)23)9-11-10-20-14-7-3-1-5-12(11)14/h1-10,22H/b11-9-
InChIKeyCNOKJCIYVSBBOC-LUAWRHEFSA-N
MW415.34 g/mol
LogP5.99
Rot. Bonds2

About 3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione

3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione (PubChem CID 137272295) has the molecular formula C18H11BrN2OS2 and a molecular weight of 415.34 g/mol. Its IUPAC name is 3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
PubChem CID137272295
Molecular FormulaC18H11BrN2OS2
Molecular Weight415.34 g/mol
Exact Mass413.95
IUPAC Name3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
SMILESOc1c(/C=C2/C=Nc3ccccc32)sc(=S)n1-c1ccccc1Br
InChIInChI=1S/C18H11BrN2OS2/c19-13-6-2-4-8-15(13)21-17(22)16(24-18(21)23)9-11-10-20-14-7-3-1-5-12(11)14/h1-10,22H/b11-9-
InChIKeyCNOKJCIYVSBBOC-LUAWRHEFSA-N
XLogP5.99
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.34
LogP ≤ 55.99
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-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid
CID 4514806
3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
CID 137258007
2-[4-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]phenyl]acetic acid
CID 135995867
4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione
CID 135783846
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 2873277
(2S)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 1202409
(2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135577590
2-imino-5-[(Z)-indol-3-ylidenemethyl]-3-(2-methylphenyl)-1,3-thiazol-4-ol
CID 135718314
4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-3-methyl-1,3-thiazol-2-one
CID 170996879
6-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]hexanoic acid
CID 135460372
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate
CID 135679444
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanoate
CID 135607770

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione (CID 137272295) is 3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione is Oc1c(/C=C2/C=Nc3ccccc32)sc(=S)n1-c1ccccc1Br.
What is the InChIKey of 3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione?
The InChIKey is CNOKJCIYVSBBOC-LUAWRHEFSA-N. The full InChI is InChI=1S/C18H11BrN2OS2/c19-13-6-2-4-8-15(13)21-17(22)16(24-18(21)23)9-11-10-20-14-7-3-1-5-12(11)14/h1-10,22H/b11-9-.
What are the key properties of 3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione?
3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione has a molecular weight of 415.34 g/mol, XLogP of 5.99, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 137272295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).