3-[2-nitrososulfanyl-2-(propanoylamino)acetyl]-1,3-thiazolidine-2-carboxylic acid

C9H13N3O5S2 — CID 57242003

IUPAC3-[2-nitrososulfanyl-2-(propanoylamino)acetyl]-1,3-thiazolidine-2-carboxylic acid
SMILESCCC(=O)NC(SN=O)C(=O)N1CCSC1C(=O)O
InChIInChI=1S/C9H13N3O5S2/c1-2-5(13)10-6(19-11-17)7(14)12-3-4-18-8(12)9(15)16/h6,8H,2-4H2,1H3,(H,10,13)(H,15,16)
InChIKeyYFIRRVTWILGZKZ-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.24
Rot. Bonds6

About 3-[2-nitrososulfanyl-2-(propanoylamino)acetyl]-1,3-thiazolidine-2-carboxylic acid

3-[2-nitrososulfanyl-2-(propanoylamino)acetyl]-1,3-thiazolidine-2-carboxylic acid (PubChem CID 57242003) has the molecular formula C9H13N3O5S2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[2-nitrososulfanyl-2-(propanoylamino)acetyl]-1,3-thiazolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-nitrososulfanyl-2-(propanoylamino)acetyl]-1,3-thiazolidine-2-carboxylic acid
PubChem CID57242003
Molecular FormulaC9H13N3O5S2
Molecular Weight307.35 g/mol
Exact Mass307.03
IUPAC Name3-[2-nitrososulfanyl-2-(propanoylamino)acetyl]-1,3-thiazolidine-2-carboxylic acid
SMILESCCC(=O)NC(SN=O)C(=O)N1CCSC1C(=O)O
InChIInChI=1S/C9H13N3O5S2/c1-2-5(13)10-6(19-11-17)7(14)12-3-4-18-8(12)9(15)16/h6,8H,2-4H2,1H3,(H,10,13)(H,15,16)
InChIKeyYFIRRVTWILGZKZ-UHFFFAOYSA-N
XLogP0.24
TPSA116.14 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 ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-nitrososulfanyl-2-(propanoylamino)acetyl]-1,3-thiazolidine-2-carboxylic acid?
The IUPAC name of 3-[2-nitrososulfanyl-2-(propanoylamino)acetyl]-1,3-thiazolidine-2-carboxylic acid (CID 57242003) is 3-[2-nitrososulfanyl-2-(propanoylamino)acetyl]-1,3-thiazolidine-2-carboxylic acid.
What is the SMILES notation for 3-[2-nitrososulfanyl-2-(propanoylamino)acetyl]-1,3-thiazolidine-2-carboxylic acid?
The canonical SMILES for 3-[2-nitrososulfanyl-2-(propanoylamino)acetyl]-1,3-thiazolidine-2-carboxylic acid is CCC(=O)NC(SN=O)C(=O)N1CCSC1C(=O)O.
What is the InChIKey of 3-[2-nitrososulfanyl-2-(propanoylamino)acetyl]-1,3-thiazolidine-2-carboxylic acid?
The InChIKey is YFIRRVTWILGZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O5S2/c1-2-5(13)10-6(19-11-17)7(14)12-3-4-18-8(12)9(15)16/h6,8H,2-4H2,1H3,(H,10,13)(H,15,16).
What are the key properties of 3-[2-nitrososulfanyl-2-(propanoylamino)acetyl]-1,3-thiazolidine-2-carboxylic acid?
3-[2-nitrososulfanyl-2-(propanoylamino)acetyl]-1,3-thiazolidine-2-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 0.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-nitrososulfanyl-2-(propanoylamino)acetyl]-1,3-thiazolidine-2-carboxylic acid is sourced from PubChem (CID 57242003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).