3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methylamino]propanoic acid

C7H10N2O3S2 — CID 134104377

IUPAC3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCC1SC(=S)NC1=O
InChIInChI=1S/C7H10N2O3S2/c10-5(11)1-2-8-3-4-6(12)9-7(13)14-4/h4,8H,1-3H2,(H,10,11)(H,9,12,13)
InChIKeyJIMFZWMSQSHWEC-UHFFFAOYSA-N
MW234.30 g/mol
LogP-0.43
Rot. Bonds5

About 3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methylamino]propanoic acid

3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methylamino]propanoic acid (PubChem CID 134104377) has the molecular formula C7H10N2O3S2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methylamino]propanoic acid
PubChem CID134104377
Molecular FormulaC7H10N2O3S2
Molecular Weight234.30 g/mol
Exact Mass234.01
IUPAC Name3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methylamino]propanoic acid
SMILESO=C(O)CCNCC1SC(=S)NC1=O
InChIInChI=1S/C7H10N2O3S2/c10-5(11)1-2-8-3-4-6(12)9-7(13)14-4/h4,8H,1-3H2,(H,10,11)(H,9,12,13)
InChIKeyJIMFZWMSQSHWEC-UHFFFAOYSA-N
XLogP-0.43
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methylamino]propanoic acid?
The IUPAC name of 3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methylamino]propanoic acid (CID 134104377) is 3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methylamino]propanoic acid.
What is the SMILES notation for 3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methylamino]propanoic acid?
The canonical SMILES for 3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methylamino]propanoic acid is O=C(O)CCNCC1SC(=S)NC1=O.
What is the InChIKey of 3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methylamino]propanoic acid?
The InChIKey is JIMFZWMSQSHWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S2/c10-5(11)1-2-8-3-4-6(12)9-7(13)14-4/h4,8H,1-3H2,(H,10,11)(H,9,12,13).
What are the key properties of 3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methylamino]propanoic acid?
3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methylamino]propanoic acid has a molecular weight of 234.30 g/mol, XLogP of -0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-yl)methylamino]propanoic acid is sourced from PubChem (CID 134104377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).