methyl (2S)-3-(4-hydroxyphenyl)-2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

C16H19NO5S2 — CID 162404489

IUPACmethyl (2S)-3-(4-hydroxyphenyl)-2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)CC1CSC(=S)N1[C@@H](Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C16H19NO5S2/c1-21-14(19)8-11-9-24-16(23)17(11)13(15(20)22-2)7-10-3-5-12(18)6-4-10/h3-6,11,13,18H,7-9H2,1-2H3/t11?,13-/m0/s1
InChIKeyVOKRNOISEZZHET-YUZLPWPTSA-N
MW369.46 g/mol
LogP1.74
Rot. Bonds6

About methyl (2S)-3-(4-hydroxyphenyl)-2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate

methyl (2S)-3-(4-hydroxyphenyl)-2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (PubChem CID 162404489) has the molecular formula C16H19NO5S2 and a molecular weight of 369.46 g/mol. Its IUPAC name is methyl (2S)-3-(4-hydroxyphenyl)-2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
PubChem CID162404489
Molecular FormulaC16H19NO5S2
Molecular Weight369.46 g/mol
Exact Mass369.07
IUPAC Namemethyl (2S)-3-(4-hydroxyphenyl)-2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
SMILESCOC(=O)CC1CSC(=S)N1[C@@H](Cc1ccc(O)cc1)C(=O)OC
InChIInChI=1S/C16H19NO5S2/c1-21-14(19)8-11-9-24-16(23)17(11)13(15(20)22-2)7-10-3-5-12(18)6-4-10/h3-6,11,13,18H,7-9H2,1-2H3/t11?,13-/m0/s1
InChIKeyVOKRNOISEZZHET-YUZLPWPTSA-N
XLogP1.74
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl 1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]pyrrole-3,4-dicarboxylate
CID 101478667
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CID 168707735
1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690228
dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
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methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl 3-(4-hydroxyphenyl)-2-(2-methoxy-2-oxoethoxy)propanoate
CID 11021883
methyl (2R)-2-[(4-hydroxyphenyl)methyl]-3-(oxiran-2-yl)propanoate
CID 139911220
methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 7086124
methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate
CID 4663260
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate
CID 162457084

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The IUPAC name of methyl (2S)-3-(4-hydroxyphenyl)-2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate (CID 162404489) is methyl (2S)-3-(4-hydroxyphenyl)-2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate.
What is the SMILES notation for methyl (2S)-3-(4-hydroxyphenyl)-2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The canonical SMILES for methyl (2S)-3-(4-hydroxyphenyl)-2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is COC(=O)CC1CSC(=S)N1[C@@H](Cc1ccc(O)cc1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(4-hydroxyphenyl)-2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
The InChIKey is VOKRNOISEZZHET-YUZLPWPTSA-N. The full InChI is InChI=1S/C16H19NO5S2/c1-21-14(19)8-11-9-24-16(23)17(11)13(15(20)22-2)7-10-3-5-12(18)6-4-10/h3-6,11,13,18H,7-9H2,1-2H3/t11?,13-/m0/s1.
What are the key properties of methyl (2S)-3-(4-hydroxyphenyl)-2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate?
methyl (2S)-3-(4-hydroxyphenyl)-2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate has a molecular weight of 369.46 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(4-hydroxyphenyl)-2-[4-(2-methoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate is sourced from PubChem (CID 162404489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).