4-[(4R)-4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl]butyl nitrate

C8H13N3O5S — CID 142625662

IUPAC4-[(4R)-4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl]butyl nitrate
SMILESNC(=O)[C@@H]1CSC(=O)N1CCCCO[N+](=O)[O-]
InChIInChI=1S/C8H13N3O5S/c9-7(12)6-5-17-8(13)10(6)3-1-2-4-16-11(14)15/h6H,1-5H2,(H2,9,12)/t6-/m0/s1
InChIKeyWAOBZWDVHMEHEU-LURJTMIESA-N
MW263.27 g/mol
LogP-0.00
Rot. Bonds7

About 4-[(4R)-4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl]butyl nitrate

4-[(4R)-4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl]butyl nitrate (PubChem CID 142625662) has the molecular formula C8H13N3O5S and a molecular weight of 263.27 g/mol. Its IUPAC name is 4-[(4R)-4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl]butyl nitrate.

Molecular Properties

Compound Name4-[(4R)-4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl]butyl nitrate
PubChem CID142625662
Molecular FormulaC8H13N3O5S
Molecular Weight263.27 g/mol
Exact Mass263.06
IUPAC Name4-[(4R)-4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl]butyl nitrate
SMILESNC(=O)[C@@H]1CSC(=O)N1CCCCO[N+](=O)[O-]
InChIInChI=1S/C8H13N3O5S/c9-7(12)6-5-17-8(13)10(6)3-1-2-4-16-11(14)15/h6H,1-5H2,(H2,9,12)/t6-/m0/s1
InChIKeyWAOBZWDVHMEHEU-LURJTMIESA-N
XLogP-0.00
TPSA115.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.27
LogP ≤ 5-0.00
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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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl]butyl nitrate?
The IUPAC name of 4-[(4R)-4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl]butyl nitrate (CID 142625662) is 4-[(4R)-4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl]butyl nitrate.
What is the SMILES notation for 4-[(4R)-4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl]butyl nitrate?
The canonical SMILES for 4-[(4R)-4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl]butyl nitrate is NC(=O)[C@@H]1CSC(=O)N1CCCCO[N+](=O)[O-].
What is the InChIKey of 4-[(4R)-4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl]butyl nitrate?
The InChIKey is WAOBZWDVHMEHEU-LURJTMIESA-N. The full InChI is InChI=1S/C8H13N3O5S/c9-7(12)6-5-17-8(13)10(6)3-1-2-4-16-11(14)15/h6H,1-5H2,(H2,9,12)/t6-/m0/s1.
What are the key properties of 4-[(4R)-4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl]butyl nitrate?
4-[(4R)-4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl]butyl nitrate has a molecular weight of 263.27 g/mol, XLogP of -0.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-carbamoyl-2-oxo-1,3-thiazolidin-3-yl]butyl nitrate is sourced from PubChem (CID 142625662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).