2-[4-(2-ethoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

C9H11NO4S2 — CID 14047640

IUPAC2-[4-(2-ethoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCCOC(=O)Cc1csc(=S)n1CC(=O)O
InChIInChI=1S/C9H11NO4S2/c1-2-14-8(13)3-6-5-16-9(15)10(6)4-7(11)12/h5H,2-4H2,1H3,(H,11,12)
InChIKeyMJUDIBFUFWBBJE-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.47
Rot. Bonds5

About 2-[4-(2-ethoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid

2-[4-(2-ethoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (PubChem CID 14047640) has the molecular formula C9H11NO4S2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[4-(2-ethoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2-ethoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
PubChem CID14047640
Molecular FormulaC9H11NO4S2
Molecular Weight261.32 g/mol
Exact Mass261.01
IUPAC Name2-[4-(2-ethoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
SMILESCCOC(=O)Cc1csc(=S)n1CC(=O)O
InChIInChI=1S/C9H11NO4S2/c1-2-14-8(13)3-6-5-16-9(15)10(6)4-7(11)12/h5H,2-4H2,1H3,(H,11,12)
InChIKeyMJUDIBFUFWBBJE-UHFFFAOYSA-N
XLogP1.47
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-[(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)methyl]-2-sulfanylidene-1,3-thiazol-4-yl]acetate
CID 9236422
ethyl 2-[3-(2-hydroxyethyl)-2-phenylimino-1,3-thiazol-4-yl]acetate
CID 45148706
ethyl 2-[2-(4-ethoxyphenyl)imino-3-(2-hydroxyethyl)-1,3-thiazol-4-yl]acetate
CID 45145426
ethyl 2-[3-(2-hydroxyethyl)-2-(4-methoxyphenyl)imino-1,3-thiazol-4-yl]acetate
CID 4107243
ethyl 2-(thionin-2-yl)acetate
CID 174897632
2-amino-4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid
CID 70297607
ethyl 2-phenylacetate;hydrate
CID 141257001
4-(carboxymethyl)thiophene-3-carboxylic acid;4-(2-ethoxy-2-oxoethyl)thiophene-3-carboxylic acid
CID 159092743
ethyl 3-(2-ethoxy-2-oxoethyl)-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 16784918
ethyl 2-(6-benzyl-7-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazin-3-yl)acetate
CID 141454205
ethyl 2-[6-(furan-2-yl)imidazo[2,1-b][1,3]thiazol-3-yl]acetate
CID 43464958
ethyl 2-(3,4-difluorothiophen-2-yl)acetate
CID 70546503

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The IUPAC name of 2-[4-(2-ethoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid (CID 14047640) is 2-[4-(2-ethoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(2-ethoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The canonical SMILES for 2-[4-(2-ethoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is CCOC(=O)Cc1csc(=S)n1CC(=O)O.
What is the InChIKey of 2-[4-(2-ethoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
The InChIKey is MJUDIBFUFWBBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4S2/c1-2-14-8(13)3-6-5-16-9(15)10(6)4-7(11)12/h5H,2-4H2,1H3,(H,11,12).
What are the key properties of 2-[4-(2-ethoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid?
2-[4-(2-ethoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid has a molecular weight of 261.32 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxy-2-oxoethyl)-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid is sourced from PubChem (CID 14047640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).