2-[2-[2-(5-methyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid

C10H14N2O5S2 — CID 167260970

IUPAC2-[2-[2-(5-methyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC1SC(=O)N(CCNC(=O)CSCC(=O)O)C1=O
InChIInChI=1S/C10H14N2O5S2/c1-6-9(16)12(10(17)19-6)3-2-11-7(13)4-18-5-8(14)15/h6H,2-5H2,1H3,(H,11,13)(H,14,15)
InChIKeyLEFCAPNPBHVTSX-UHFFFAOYSA-N
MW306.37 g/mol
LogP0.00
Rot. Bonds7

About 2-[2-[2-(5-methyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid

2-[2-[2-(5-methyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 167260970) has the molecular formula C10H14N2O5S2 and a molecular weight of 306.37 g/mol. Its IUPAC name is 2-[2-[2-(5-methyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[2-(5-methyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
PubChem CID167260970
Molecular FormulaC10H14N2O5S2
Molecular Weight306.37 g/mol
Exact Mass306.03
IUPAC Name2-[2-[2-(5-methyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
SMILESCC1SC(=O)N(CCNC(=O)CSCC(=O)O)C1=O
InChIInChI=1S/C10H14N2O5S2/c1-6-9(16)12(10(17)19-6)3-2-11-7(13)4-18-5-8(14)15/h6H,2-5H2,1H3,(H,11,13)(H,14,15)
InChIKeyLEFCAPNPBHVTSX-UHFFFAOYSA-N
XLogP0.00
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(5-methyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[2-(5-methyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid (CID 167260970) is 2-[2-[2-(5-methyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[2-(5-methyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[2-(5-methyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid is CC1SC(=O)N(CCNC(=O)CSCC(=O)O)C1=O.
What is the InChIKey of 2-[2-[2-(5-methyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is LEFCAPNPBHVTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5S2/c1-6-9(16)12(10(17)19-6)3-2-11-7(13)4-18-5-8(14)15/h6H,2-5H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 2-[2-[2-(5-methyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[2-(5-methyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 306.37 g/mol, XLogP of 0.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5-methyl-2,4-dioxo-1,3-thiazolidin-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 167260970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).