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

C21H21N3O5S3 — CID 137004511

IUPACethyl 2-[4-hydroxy-5-[(4-sulfamoylphenyl)iminomethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)n1c(O)c(/C=N/c2ccc(S(N)(=O)=O)cc2)sc1=S
InChIInChI=1S/C21H21N3O5S3/c1-2-29-20(26)17(12-14-6-4-3-5-7-14)24-19(25)18(31-21(24)30)13-23-15-8-10-16(11-9-15)32(22,27)28/h3-11,13,17,25H,2,12H2,1H3,(H2,22,27,28)/b23-13+
InChIKeySZZBVCCGJIJMAG-YDZHTSKRSA-N
MW491.62 g/mol
LogP3.73
Rot. Bonds8

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

ethyl 2-[4-hydroxy-5-[(4-sulfamoylphenyl)iminomethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate (PubChem CID 137004511) has the molecular formula C21H21N3O5S3 and a molecular weight of 491.62 g/mol. Its IUPAC name is ethyl 2-[4-hydroxy-5-[(4-sulfamoylphenyl)iminomethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-hydroxy-5-[(4-sulfamoylphenyl)iminomethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate
PubChem CID137004511
Molecular FormulaC21H21N3O5S3
Molecular Weight491.62 g/mol
Exact Mass491.06
IUPAC Nameethyl 2-[4-hydroxy-5-[(4-sulfamoylphenyl)iminomethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)n1c(O)c(/C=N/c2ccc(S(N)(=O)=O)cc2)sc1=S
InChIInChI=1S/C21H21N3O5S3/c1-2-29-20(26)17(12-14-6-4-3-5-7-14)24-19(25)18(31-21(24)30)13-23-15-8-10-16(11-9-15)32(22,27)28/h3-11,13,17,25H,2,12H2,1H3,(H2,22,27,28)/b23-13+
InChIKeySZZBVCCGJIJMAG-YDZHTSKRSA-N
XLogP3.73
TPSA123.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.62
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 (2R)-2-[5-(benzyliminomethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate
CID 137091508
ethyl 2-[(4-sulfamoylphenyl)diazenyl]-2-[(triphenyl-λ5-phosphanylidene)amino]acetate
CID 91348217
ethyl 4-[(4-hydroxy-3-methyl-2-oxo-1,3-thiazol-5-yl)methylideneamino]benzoate
CID 135941213
ethyl (2S)-3-[4-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 1100533
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
4-[(2-ethoxynaphthalen-1-yl)methylideneamino]benzenesulfonamide
CID 3940132
ethyl 3-phenyl-2-(prop-2-enylamino)propanoate
CID 55063338
ethyl 2-chloro-2-[(4-sulfamoylphenyl)diazenyl]acetate
CID 90698371
ethyl (2R)-3-oxo-2-[(4-sulfamoylphenyl)diazenyl]butanoate
CID 98394400
(2S)-2-[4-hydroxy-5-[(Z)-indol-3-ylidenemethyl]-2-sulfanylidene-1,3-thiazol-3-yl]butanoate
CID 135830604
4-(thiophen-2-ylmethylideneamino)benzenesulfonamide
CID 710286
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-hydroxy-5-[(4-sulfamoylphenyl)iminomethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate?
The IUPAC name of ethyl 2-[4-hydroxy-5-[(4-sulfamoylphenyl)iminomethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate (CID 137004511) is ethyl 2-[4-hydroxy-5-[(4-sulfamoylphenyl)iminomethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-[4-hydroxy-5-[(4-sulfamoylphenyl)iminomethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl 2-[4-hydroxy-5-[(4-sulfamoylphenyl)iminomethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)n1c(O)c(/C=N/c2ccc(S(N)(=O)=O)cc2)sc1=S.
What is the InChIKey of ethyl 2-[4-hydroxy-5-[(4-sulfamoylphenyl)iminomethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate?
The InChIKey is SZZBVCCGJIJMAG-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H21N3O5S3/c1-2-29-20(26)17(12-14-6-4-3-5-7-14)24-19(25)18(31-21(24)30)13-23-15-8-10-16(11-9-15)32(22,27)28/h3-11,13,17,25H,2,12H2,1H3,(H2,22,27,28)/b23-13+.
What are the key properties of ethyl 2-[4-hydroxy-5-[(4-sulfamoylphenyl)iminomethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate?
ethyl 2-[4-hydroxy-5-[(4-sulfamoylphenyl)iminomethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate has a molecular weight of 491.62 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-hydroxy-5-[(4-sulfamoylphenyl)iminomethyl]-2-sulfanylidene-1,3-thiazol-3-yl]-3-phenylpropanoate is sourced from PubChem (CID 137004511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).