ethyl (2R)-2-[5-(benzyliminomethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate

C22H22N2O3S2 — CID 137091508

IUPACethyl (2R)-2-[5-(benzyliminomethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)n1c(O)c(/C=N/Cc2ccccc2)sc1=S
InChIInChI=1S/C22H22N2O3S2/c1-2-27-21(26)18(13-16-9-5-3-6-10-16)24-20(25)19(29-22(24)28)15-23-14-17-11-7-4-8-12-17/h3-12,15,18,25H,2,13-14H2,1H3/b23-15+/t18-/m1/s1
InChIKeyDCBTVCDWXVRIAZ-MMTNMYCKSA-N
MW426.56 g/mol
LogP4.95
Rot. Bonds8

About ethyl (2R)-2-[5-(benzyliminomethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate

ethyl (2R)-2-[5-(benzyliminomethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate (PubChem CID 137091508) has the molecular formula C22H22N2O3S2 and a molecular weight of 426.56 g/mol. Its IUPAC name is ethyl (2R)-2-[5-(benzyliminomethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[5-(benzyliminomethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate
PubChem CID137091508
Molecular FormulaC22H22N2O3S2
Molecular Weight426.56 g/mol
Exact Mass426.11
IUPAC Nameethyl (2R)-2-[5-(benzyliminomethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate
SMILESCCOC(=O)[C@@H](Cc1ccccc1)n1c(O)c(/C=N/Cc2ccccc2)sc1=S
InChIInChI=1S/C22H22N2O3S2/c1-2-27-21(26)18(13-16-9-5-3-6-10-16)24-20(25)19(29-22(24)28)15-23-14-17-11-7-4-8-12-17/h3-12,15,18,25H,2,13-14H2,1H3/b23-15+/t18-/m1/s1
InChIKeyDCBTVCDWXVRIAZ-MMTNMYCKSA-N
XLogP4.95
TPSA63.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-hydroxy-5-[(4-sulfamoylphenyl)iminomethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate
CID 137004511
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl (2S)-2-formamido-3-phenylpropanoate
CID 10198363
ethyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 141026874
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethane;ethyl 2-benzyl-3-oxopropanoate
CID 91521387
ethyl 3-(4-hydroxyphenyl)-2-pyrrol-1-ylpropanoate
CID 18625802
ethyl 2-(3-amino-2,5-dioxopyrrolidin-1-yl)-3-phenylpropanoate
CID 139636721
ethyl (2S)-2-amino-3-phenylpropanoate;hydron;chloride
CID 74764559
diethyl (2S,3R)-2-benzyl-3-hydroxybutanedioate
CID 12567693

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[5-(benzyliminomethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate?
The IUPAC name of ethyl (2R)-2-[5-(benzyliminomethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate (CID 137091508) is ethyl (2R)-2-[5-(benzyliminomethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[5-(benzyliminomethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl (2R)-2-[5-(benzyliminomethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate is CCOC(=O)[C@@H](Cc1ccccc1)n1c(O)c(/C=N/Cc2ccccc2)sc1=S.
What is the InChIKey of ethyl (2R)-2-[5-(benzyliminomethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate?
The InChIKey is DCBTVCDWXVRIAZ-MMTNMYCKSA-N. The full InChI is InChI=1S/C22H22N2O3S2/c1-2-27-21(26)18(13-16-9-5-3-6-10-16)24-20(25)19(29-22(24)28)15-23-14-17-11-7-4-8-12-17/h3-12,15,18,25H,2,13-14H2,1H3/b23-15+/t18-/m1/s1.
What are the key properties of ethyl (2R)-2-[5-(benzyliminomethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate?
ethyl (2R)-2-[5-(benzyliminomethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate has a molecular weight of 426.56 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[5-(benzyliminomethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 137091508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).