2-(5-ethoxycarbonyl-2-ethylsulfanyl-1,3-thiazol-4-yl)acetic acid

C10H13NO4S2 — CID 57186820

IUPAC2-(5-ethoxycarbonyl-2-ethylsulfanyl-1,3-thiazol-4-yl)acetic acid
SMILESCCOC(=O)c1sc(SCC)nc1CC(=O)O
InChIInChI=1S/C10H13NO4S2/c1-3-15-9(14)8-6(5-7(12)13)11-10(17-8)16-4-2/h3-5H2,1-2H3,(H,12,13)
InChIKeyWEMZKQBMUNDLDW-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.06
Rot. Bonds6

About 2-(5-ethoxycarbonyl-2-ethylsulfanyl-1,3-thiazol-4-yl)acetic acid

2-(5-ethoxycarbonyl-2-ethylsulfanyl-1,3-thiazol-4-yl)acetic acid (PubChem CID 57186820) has the molecular formula C10H13NO4S2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(5-ethoxycarbonyl-2-ethylsulfanyl-1,3-thiazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(5-ethoxycarbonyl-2-ethylsulfanyl-1,3-thiazol-4-yl)acetic acid
PubChem CID57186820
Molecular FormulaC10H13NO4S2
Molecular Weight275.35 g/mol
Exact Mass275.03
IUPAC Name2-(5-ethoxycarbonyl-2-ethylsulfanyl-1,3-thiazol-4-yl)acetic acid
SMILESCCOC(=O)c1sc(SCC)nc1CC(=O)O
InChIInChI=1S/C10H13NO4S2/c1-3-15-9(14)8-6(5-7(12)13)11-10(17-8)16-4-2/h3-5H2,1-2H3,(H,12,13)
InChIKeyWEMZKQBMUNDLDW-UHFFFAOYSA-N
XLogP2.06
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-ethoxycarbonyl-2-ethylsulfanyl-1,3-thiazol-4-yl)acetic acid?
The IUPAC name of 2-(5-ethoxycarbonyl-2-ethylsulfanyl-1,3-thiazol-4-yl)acetic acid (CID 57186820) is 2-(5-ethoxycarbonyl-2-ethylsulfanyl-1,3-thiazol-4-yl)acetic acid.
What is the SMILES notation for 2-(5-ethoxycarbonyl-2-ethylsulfanyl-1,3-thiazol-4-yl)acetic acid?
The canonical SMILES for 2-(5-ethoxycarbonyl-2-ethylsulfanyl-1,3-thiazol-4-yl)acetic acid is CCOC(=O)c1sc(SCC)nc1CC(=O)O.
What is the InChIKey of 2-(5-ethoxycarbonyl-2-ethylsulfanyl-1,3-thiazol-4-yl)acetic acid?
The InChIKey is WEMZKQBMUNDLDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S2/c1-3-15-9(14)8-6(5-7(12)13)11-10(17-8)16-4-2/h3-5H2,1-2H3,(H,12,13).
What are the key properties of 2-(5-ethoxycarbonyl-2-ethylsulfanyl-1,3-thiazol-4-yl)acetic acid?
2-(5-ethoxycarbonyl-2-ethylsulfanyl-1,3-thiazol-4-yl)acetic acid has a molecular weight of 275.35 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethoxycarbonyl-2-ethylsulfanyl-1,3-thiazol-4-yl)acetic acid is sourced from PubChem (CID 57186820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).