hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium

C13H12N3O5S+ — CID 153438149

IUPAChydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium
SMILESCCC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)O)s1
InChIInChI=1S/C13H11N3O5S/c1-2-11(17)21-9-6-4-3-5-8(9)12(18)15-13-14-7-10(22-13)16(19)20/h3-7H,2H2,1H3,(H-,14,15,18,19,20)/p+1
InChIKeyNHQCEASMALWKCH-UHFFFAOYSA-O
MW322.32 g/mol
LogP2.51
Rot. Bonds5

About hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium

hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium (PubChem CID 153438149) has the molecular formula C13H12N3O5S+ and a molecular weight of 322.32 g/mol. Its IUPAC name is hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium.

Molecular Properties

Compound Namehydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium
PubChem CID153438149
Molecular FormulaC13H12N3O5S+
Molecular Weight322.32 g/mol
Exact Mass322.05
IUPAC Namehydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium
SMILESCCC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)O)s1
InChIInChI=1S/C13H11N3O5S/c1-2-11(17)21-9-6-4-3-5-8(9)12(18)15-13-14-7-10(22-13)16(19)20/h3-7H,2H2,1H3,(H-,14,15,18,19,20)/p+1
InChIKeyNHQCEASMALWKCH-UHFFFAOYSA-O
XLogP2.51
TPSA108.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium
CID 153438146
ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate
CID 50908054
hydroxy-oxo-[2-[[2-(piperidine-4-carbonyloxy)benzoyl]amino]-1,3-thiazol-5-yl]azanium
CID 153438148
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
CID 135262790
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate
CID 131985850
[2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropyl carbonate
CID 146916166
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] morpholine-4-carboxylate
CID 87056849
N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide
CID 17310438
[2-[(4-propan-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] propanoate
CID 56968286
2-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 803477
(2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid
CID 165388783
[2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate
CID 167361453

Frequently Asked Questions

What is the IUPAC name of hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium?
The IUPAC name of hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium (CID 153438149) is hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium.
What is the SMILES notation for hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium?
The canonical SMILES for hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium is CCC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)O)s1.
What is the InChIKey of hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium?
The InChIKey is NHQCEASMALWKCH-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H11N3O5S/c1-2-11(17)21-9-6-4-3-5-8(9)12(18)15-13-14-7-10(22-13)16(19)20/h3-7H,2H2,1H3,(H-,14,15,18,19,20)/p+1.
What are the key properties of hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium?
hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium has a molecular weight of 322.32 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium is sourced from PubChem (CID 153438149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).