2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate

C6H9N3O5S — CID 10376762

IUPAC2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate
SMILESO=C1N[C@@H](C(=O)NCCO[N+](=O)[O-])CS1
InChIInChI=1S/C6H9N3O5S/c10-5(4-3-15-6(11)8-4)7-1-2-14-9(12)13/h4H,1-3H2,(H,7,10)(H,8,11)/t4-/m1/s1
InChIKeyWSPFZJVPRYXFFX-SCSAIBSYSA-N
MW235.22 g/mol
LogP-0.86
Rot. Bonds5

About 2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate

2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate (PubChem CID 10376762) has the molecular formula C6H9N3O5S and a molecular weight of 235.22 g/mol. Its IUPAC name is 2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate.

Molecular Properties

Compound Name2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate
PubChem CID10376762
Molecular FormulaC6H9N3O5S
Molecular Weight235.22 g/mol
Exact Mass235.03
IUPAC Name2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate
SMILESO=C1N[C@@H](C(=O)NCCO[N+](=O)[O-])CS1
InChIInChI=1S/C6H9N3O5S/c10-5(4-3-15-6(11)8-4)7-1-2-14-9(12)13/h4H,1-3H2,(H,7,10)(H,8,11)/t4-/m1/s1
InChIKeyWSPFZJVPRYXFFX-SCSAIBSYSA-N
XLogP-0.86
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.22
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 9794952
CID 9794952
CID 9813896
CID 9813896
CID 9816362
CID 9816362
CID 9856101
CID 9856101
CID 9879113
CID 9879113
CID 9943506
CID 9943506
CID 44284987
CID 44284987
CID 44285036
CID 44285036
CID 44285066
CID 44285066
CID 44285067
CID 44285067
CID 44285433
CID 44285433
CID 44285567
CID 44285567

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate?
The IUPAC name of 2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate (CID 10376762) is 2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate.
What is the SMILES notation for 2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate?
The canonical SMILES for 2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate is O=C1N[C@@H](C(=O)NCCO[N+](=O)[O-])CS1.
What is the InChIKey of 2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate?
The InChIKey is WSPFZJVPRYXFFX-SCSAIBSYSA-N. The full InChI is InChI=1S/C6H9N3O5S/c10-5(4-3-15-6(11)8-4)7-1-2-14-9(12)13/h4H,1-3H2,(H,7,10)(H,8,11)/t4-/m1/s1.
What are the key properties of 2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate?
2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate has a molecular weight of 235.22 g/mol, XLogP of -0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate is sourced from PubChem (CID 10376762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).