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

C18H13N3OS2 — CID 137258007

IUPAC3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
SMILESOc1c(/C=C2/C=Nc3ccccc32)sc(=S)n1Nc1ccccc1
InChIInChI=1S/C18H13N3OS2/c22-17-16(10-12-11-19-15-9-5-4-8-14(12)15)24-18(23)21(17)20-13-6-2-1-3-7-13/h1-11,20,22H/b12-10-
InChIKeyJVDPQSJNQZGFEJ-BENRWUELSA-N
MW351.46 g/mol
LogP5.12
Rot. Bonds3

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

3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione (PubChem CID 137258007) has the molecular formula C18H13N3OS2 and a molecular weight of 351.46 g/mol. Its IUPAC name is 3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
PubChem CID137258007
Molecular FormulaC18H13N3OS2
Molecular Weight351.46 g/mol
Exact Mass351.05
IUPAC Name3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
SMILESOc1c(/C=C2/C=Nc3ccccc32)sc(=S)n1Nc1ccccc1
InChIInChI=1S/C18H13N3OS2/c22-17-16(10-12-11-19-15-9-5-4-8-14(12)15)24-18(23)21(17)20-13-6-2-1-3-7-13/h1-11,20,22H/b12-10-
InChIKeyJVDPQSJNQZGFEJ-BENRWUELSA-N
XLogP5.12
TPSA49.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.46
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanamide
CID 135450543
N-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzenesulfonamide
CID 2013825
N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-methylbutanamide
CID 137263303
N-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]cyclohexanecarboxamide
CID 137263304
4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-3-[(1R)-1-phenylethyl]-1,3-thiazole-2-thione
CID 135783846
3-(2-bromophenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione
CID 137272295
(2R)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoate
CID 135577590
(2S)-2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 1202409
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]propanoic acid
CID 2873277
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-2-phenylacetate
CID 135679444
3-(4-ethoxyanilino)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-one
CID 137262240
4-hydroxy-5-(indol-3-ylidenemethyl)-3-pyridin-3-yl-1,3-thiazole-2-thione
CID 1322802

Frequently Asked Questions

What is the IUPAC name of 3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione?
The IUPAC name of 3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione (CID 137258007) is 3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione.
What is the SMILES notation for 3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione?
The canonical SMILES for 3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione is Oc1c(/C=C2/C=Nc3ccccc32)sc(=S)n1Nc1ccccc1.
What is the InChIKey of 3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione?
The InChIKey is JVDPQSJNQZGFEJ-BENRWUELSA-N. The full InChI is InChI=1S/C18H13N3OS2/c22-17-16(10-12-11-19-15-9-5-4-8-14(12)15)24-18(23)21(17)20-13-6-2-1-3-7-13/h1-11,20,22H/b12-10-.
What are the key properties of 3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione?
3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione has a molecular weight of 351.46 g/mol, XLogP of 5.12, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazole-2-thione is sourced from PubChem (CID 137258007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).