3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid

C9H13N3O5S2 — CID 58991961

IUPAC3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(ON=S)C(=O)NCC(=O)N1CSCC1C(=O)O
InChIInChI=1S/C9H13N3O5S2/c1-5(17-11-18)8(14)10-2-7(13)12-4-19-3-6(12)9(15)16/h5-6H,2-4H2,1H3,(H,10,14)(H,15,16)
InChIKeyZQHOZSQIBMLGHF-UHFFFAOYSA-N
MW307.35 g/mol
LogP-0.86
Rot. Bonds6

About 3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid

3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 58991961) has the molecular formula C9H13N3O5S2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID58991961
Molecular FormulaC9H13N3O5S2
Molecular Weight307.35 g/mol
Exact Mass307.03
IUPAC Name3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCC(ON=S)C(=O)NCC(=O)N1CSCC1C(=O)O
InChIInChI=1S/C9H13N3O5S2/c1-5(17-11-18)8(14)10-2-7(13)12-4-19-3-6(12)9(15)16/h5-6H,2-4H2,1H3,(H,10,14)(H,15,16)
InChIKeyZQHOZSQIBMLGHF-UHFFFAOYSA-N
XLogP-0.86
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 82962457
CID 22950351
CID 22950351
(4S)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 59927103
3-[2-[(2-aminoacetyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 61159117
(4R)-3-(6-acetamidohexanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61143319
3-(3-aminopropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 61157082
3-[2-[(4-methylbenzoyl)amino]acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359216
3-[3-(ethylamino)butanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62837991
3-(5-amino-4-methylpentanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 82011615
(4R)-3-[3-(ethylamino)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 62837022
3-[3-(cyclopropylamino)propanoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61158757
(4R)-3-(2-aminoacetyl)-1,3-thiazolidine-4-carboxylic acid
CID 61161157

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid (CID 58991961) is 3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid is CC(ON=S)C(=O)NCC(=O)N1CSCC1C(=O)O.
What is the InChIKey of 3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is ZQHOZSQIBMLGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5S2/c1-5(17-11-18)8(14)10-2-7(13)12-4-19-3-6(12)9(15)16/h5-6H,2-4H2,1H3,(H,10,14)(H,15,16).
What are the key properties of 3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid?
3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of -0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-thionitrosooxypropanoylamino)acetyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 58991961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).