2-[carboxymethyl-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]amino]acetic acid

C8H10N2O5S2 — CID 134104370

IUPAC2-[carboxymethyl-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)CC1SC(=S)NC1=O
InChIInChI=1S/C8H10N2O5S2/c11-5(12)2-10(3-6(13)14)1-4-7(15)9-8(16)17-4/h4H,1-3H2,(H,11,12)(H,13,14)(H,9,15,16)
InChIKeyMPWCVWMBFCTFMP-UHFFFAOYSA-N
MW278.31 g/mol
LogP-1.03
Rot. Bonds6

About 2-[carboxymethyl-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]amino]acetic acid

2-[carboxymethyl-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]amino]acetic acid (PubChem CID 134104370) has the molecular formula C8H10N2O5S2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-[carboxymethyl-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]amino]acetic acid
PubChem CID134104370
Molecular FormulaC8H10N2O5S2
Molecular Weight278.31 g/mol
Exact Mass278.00
IUPAC Name2-[carboxymethyl-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]amino]acetic acid
SMILESO=C(O)CN(CC(=O)O)CC1SC(=S)NC1=O
InChIInChI=1S/C8H10N2O5S2/c11-5(12)2-10(3-6(13)14)1-4-7(15)9-8(16)17-4/h4H,1-3H2,(H,11,12)(H,13,14)(H,9,15,16)
InChIKeyMPWCVWMBFCTFMP-UHFFFAOYSA-N
XLogP-1.03
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]amino]acetic acid (CID 134104370) is 2-[carboxymethyl-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]amino]acetic acid is O=C(O)CN(CC(=O)O)CC1SC(=S)NC1=O.
What is the InChIKey of 2-[carboxymethyl-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]amino]acetic acid?
The InChIKey is MPWCVWMBFCTFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5S2/c11-5(12)2-10(3-6(13)14)1-4-7(15)9-8(16)17-4/h4H,1-3H2,(H,11,12)(H,13,14)(H,9,15,16).
What are the key properties of 2-[carboxymethyl-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]amino]acetic acid?
2-[carboxymethyl-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]amino]acetic acid has a molecular weight of 278.31 g/mol, XLogP of -1.03, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methyl]amino]acetic acid is sourced from PubChem (CID 134104370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).