[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride

C16H19ClN4O5S — CID 135262790

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.Cl
InChIInChI=1S/C16H18N4O5S.ClH/c1-3-9(2)13(17)15(22)25-11-7-5-4-6-10(11)14(21)19-16-18-8-12(26-16)20(23)24;/h4-9,13H,3,17H2,1-2H3,(H,18,19,21);1H/t9-,13-;/m0./s1
InChIKeyJNSHUUGMOATZMV-NAWISMDQSA-N
MW414.87 g/mol
LogP3.00
Rot. Bonds7

About [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride

[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride (PubChem CID 135262790) has the molecular formula C16H19ClN4O5S and a molecular weight of 414.87 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
PubChem CID135262790
Molecular FormulaC16H19ClN4O5S
Molecular Weight414.87 g/mol
Exact Mass414.08
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
SMILESCC[C@H](C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.Cl
InChIInChI=1S/C16H18N4O5S.ClH/c1-3-9(2)13(17)15(22)25-11-7-5-4-6-10(11)14(21)19-16-18-8-12(26-16)20(23)24;/h4-9,13H,3,17H2,1-2H3,(H,18,19,21);1H/t9-,13-;/m0./s1
InChIKeyJNSHUUGMOATZMV-NAWISMDQSA-N
XLogP3.00
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.87
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate
CID 50908054
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate
CID 131985850
hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium
CID 153438149
(2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid
CID 165388783
N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide
CID 17310438
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] morpholine-4-carboxylate
CID 87056849
2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 167361920
[3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate
CID 175919799
[2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate
CID 167361453
3-fluoro-2-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 175919780
[2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropyl carbonate
CID 146916166
2-acetamido-3-(butanoylamino)-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 167361465

Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride (CID 135262790) is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride is CC[C@H](C)[C@H](N)C(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.Cl.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride?
The InChIKey is JNSHUUGMOATZMV-NAWISMDQSA-N. The full InChI is InChI=1S/C16H18N4O5S.ClH/c1-3-9(2)13(17)15(22)25-11-7-5-4-6-10(11)14(21)19-16-18-8-12(26-16)20(23)24;/h4-9,13H,3,17H2,1-2H3,(H,18,19,21);1H/t9-,13-;/m0./s1.
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride?
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride has a molecular weight of 414.87 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride is sourced from PubChem (CID 135262790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).