[(2S)-2-[[(4R)-5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]-4-methylpentyl] nitrate

C17H23N3O6S — CID 10200823

IUPAC[(2S)-2-[[(4R)-5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]-4-methylpentyl] nitrate
SMILESCOc1ccc(C2SC(=O)N[C@@H]2C(=O)N[C@H](CO[N+](=O)[O-])CC(C)C)cc1
InChIInChI=1S/C17H23N3O6S/c1-10(2)8-12(9-26-20(23)24)18-16(21)14-15(27-17(22)19-14)11-4-6-13(25-3)7-5-11/h4-7,10,12,14-15H,8-9H2,1-3H3,(H,18,21)(H,19,22)/t12-,14-,15?/m0/s1
InChIKeyDHUSXSGUCOCXMF-XRJCJLGXSA-N
MW397.45 g/mol
LogP2.30
Rot. Bonds9

About [(2S)-2-[[(4R)-5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]-4-methylpentyl] nitrate

[(2S)-2-[[(4R)-5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]-4-methylpentyl] nitrate (PubChem CID 10200823) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is [(2S)-2-[[(4R)-5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]-4-methylpentyl] nitrate.

Molecular Properties

Compound Name[(2S)-2-[[(4R)-5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]-4-methylpentyl] nitrate
PubChem CID10200823
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name[(2S)-2-[[(4R)-5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]-4-methylpentyl] nitrate
SMILESCOc1ccc(C2SC(=O)N[C@@H]2C(=O)N[C@H](CO[N+](=O)[O-])CC(C)C)cc1
InChIInChI=1S/C17H23N3O6S/c1-10(2)8-12(9-26-20(23)24)18-16(21)14-15(27-17(22)19-14)11-4-6-13(25-3)7-5-11/h4-7,10,12,14-15H,8-9H2,1-3H3,(H,18,21)(H,19,22)/t12-,14-,15?/m0/s1
InChIKeyDHUSXSGUCOCXMF-XRJCJLGXSA-N
XLogP2.30
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 [(2S)-2-[[(4R)-5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]-4-methylpentyl] nitrate?
The IUPAC name of [(2S)-2-[[(4R)-5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]-4-methylpentyl] nitrate (CID 10200823) is [(2S)-2-[[(4R)-5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]-4-methylpentyl] nitrate.
What is the SMILES notation for [(2S)-2-[[(4R)-5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]-4-methylpentyl] nitrate?
The canonical SMILES for [(2S)-2-[[(4R)-5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]-4-methylpentyl] nitrate is COc1ccc(C2SC(=O)N[C@@H]2C(=O)N[C@H](CO[N+](=O)[O-])CC(C)C)cc1.
What is the InChIKey of [(2S)-2-[[(4R)-5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]-4-methylpentyl] nitrate?
The InChIKey is DHUSXSGUCOCXMF-XRJCJLGXSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-10(2)8-12(9-26-20(23)24)18-16(21)14-15(27-17(22)19-14)11-4-6-13(25-3)7-5-11/h4-7,10,12,14-15H,8-9H2,1-3H3,(H,18,21)(H,19,22)/t12-,14-,15?/m0/s1.
What are the key properties of [(2S)-2-[[(4R)-5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]-4-methylpentyl] nitrate?
[(2S)-2-[[(4R)-5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]-4-methylpentyl] nitrate has a molecular weight of 397.45 g/mol, XLogP of 2.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(4R)-5-(4-methoxyphenyl)-2-oxo-1,3-thiazolidine-4-carbonyl]amino]-4-methylpentyl] nitrate is sourced from PubChem (CID 10200823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).