ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate

C21H16N2O3S2 — CID 137266478

IUPACethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(O)c(/C=C3/C=Nc4ccccc43)sc2=S)c1
InChIInChI=1S/C21H16N2O3S2/c1-2-26-20(25)13-6-5-7-15(10-13)23-19(24)18(28-21(23)27)11-14-12-22-17-9-4-3-8-16(14)17/h3-12,24H,2H2,1H3/b14-11-
InChIKeyYMOZJAPTWMPXAL-KAMYIIQDSA-N
MW408.50 g/mol
LogP5.41
Rot. Bonds4

About ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate

ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate (PubChem CID 137266478) has the molecular formula C21H16N2O3S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate
PubChem CID137266478
Molecular FormulaC21H16N2O3S2
Molecular Weight408.50 g/mol
Exact Mass408.06
IUPAC Nameethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate
SMILESCCOC(=O)c1cccc(-n2c(O)c(/C=C3/C=Nc4ccccc43)sc2=S)c1
InChIInChI=1S/C21H16N2O3S2/c1-2-26-20(25)13-6-5-7-15(10-13)23-19(24)18(28-21(23)27)11-14-12-22-17-9-4-3-8-16(14)17/h3-12,24H,2H2,1H3/b14-11-
InChIKeyYMOZJAPTWMPXAL-KAMYIIQDSA-N
XLogP5.41
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate with MolForge

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Related Compounds

ethyl 4-[2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]propanoylamino]benzoate
CID 135718265
3-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]-4-methylbenzoic acid
CID 4514806
2-[4-hydroxy-5-(indol-3-ylidenemethyl)-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 3852208
(2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanedioic acid
CID 135562606
2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]pentanoic acid
CID 135602442
3-(4-ethylphenyl)-4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-1,3-thiazol-2-one
CID 137263318
(2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate
CID 135830604
4-[5-[(Z)-(7-ethylindol-3-ylidene)methyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]benzoic acid
CID 135841282
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate?
The IUPAC name of ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate (CID 137266478) is ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate.
What is the SMILES notation for ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate?
The canonical SMILES for ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate is CCOC(=O)c1cccc(-n2c(O)c(/C=C3/C=Nc4ccccc43)sc2=S)c1.
What is the InChIKey of ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate?
The InChIKey is YMOZJAPTWMPXAL-KAMYIIQDSA-N. The full InChI is InChI=1S/C21H16N2O3S2/c1-2-26-20(25)13-6-5-7-15(10-13)23-19(24)18(28-21(23)27)11-14-12-22-17-9-4-3-8-16(14)17/h3-12,24H,2H2,1H3/b14-11-.
What are the key properties of ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate?
ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate has a molecular weight of 408.50 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-hydroxy-5-[(E)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]benzoate is sourced from PubChem (CID 137266478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).