3-(4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl)propyl nitrate

C7H11N3O5S — CID 142625680

IUPAC3-(4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl)propyl nitrate
SMILESNC(=O)C1CSC(=O)N1CCCO[N+](=O)[O-]
InChIInChI=1S/C7H11N3O5S/c8-6(11)5-4-16-7(12)9(5)2-1-3-15-10(13)14/h5H,1-4H2,(H2,8,11)
InChIKeyBPHOOLDUPINBBQ-UHFFFAOYSA-N
MW249.25 g/mol
LogP-0.39
Rot. Bonds6

About 3-(4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl)propyl nitrate

3-(4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl)propyl nitrate (PubChem CID 142625680) has the molecular formula C7H11N3O5S and a molecular weight of 249.25 g/mol. Its IUPAC name is 3-(4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl)propyl nitrate.

Molecular Properties

Compound Name3-(4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl)propyl nitrate
PubChem CID142625680
Molecular FormulaC7H11N3O5S
Molecular Weight249.25 g/mol
Exact Mass249.04
IUPAC Name3-(4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl)propyl nitrate
SMILESNC(=O)C1CSC(=O)N1CCCO[N+](=O)[O-]
InChIInChI=1S/C7H11N3O5S/c8-6(11)5-4-16-7(12)9(5)2-1-3-15-10(13)14/h5H,1-4H2,(H2,8,11)
InChIKeyBPHOOLDUPINBBQ-UHFFFAOYSA-N
XLogP-0.39
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
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

(4R)-N-[(1S)-1-Ethyl-2-nitroxyethyl]-2-oxothiazolidin-4-yl-carboxamide
CID 9813896
(4R)-N-[(1S)-1-Methyl-2-nitroxyethyl]-2-oxothiazolidin-4-yl-carboxamide
CID 9816362
(4R)-N-(2-Nitrooxyethyl)-2-oxothiazolidine-4-carboxamide
CID 9856101
(4S)-N-(2-Nitrooxyethyl)-2-oxothiazolidine-4-carboxamide
CID 10376762
(4R)-N-(2-Nitrooxypropyl)-2-oxothiazolidine-4-carboxamide
CID 44285036
[(2R)-2-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]propyl] nitrate
CID 44285567
(4R)-N-(4-Nitrooxybutyl)-2-oxothiazolidine-4-carboxamide
CID 44285578
2-[[(4R,5S)-5-methyl-2-oxo-1,3-thiazolidine-4-carbonyl]amino]ethyl nitrate
CID 44285031
[(2R)-2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]propyl] nitrate
CID 44285037
[(2S)-2-[[(4S)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]propyl] nitrate
CID 44285577
3-[[(4R)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]propyl nitrate
CID 44285609
2-[(2-Oxo-1,3-thiazolidine-4-carbonyl)amino]ethyl nitrate
CID 9837574

Frequently Asked Questions

What is the IUPAC name of 3-(4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl)propyl nitrate?
The IUPAC name of 3-(4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl)propyl nitrate (CID 142625680) is 3-(4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl)propyl nitrate.
What is the SMILES notation for 3-(4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl)propyl nitrate?
The canonical SMILES for 3-(4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl)propyl nitrate is NC(=O)C1CSC(=O)N1CCCO[N+](=O)[O-].
What is the InChIKey of 3-(4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl)propyl nitrate?
The InChIKey is BPHOOLDUPINBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3O5S/c8-6(11)5-4-16-7(12)9(5)2-1-3-15-10(13)14/h5H,1-4H2,(H2,8,11).
What are the key properties of 3-(4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl)propyl nitrate?
3-(4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl)propyl nitrate has a molecular weight of 249.25 g/mol, XLogP of -0.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl)propyl nitrate is sourced from PubChem (CID 142625680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).