[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate

C16H18N4O5S — CID 131985850

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate
SMILESCC(C)(C)C(N)C(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C16H18N4O5S/c1-16(2,3)12(17)14(22)25-10-7-5-4-6-9(10)13(21)19-15-18-8-11(26-15)20(23)24/h4-8,12H,17H2,1-3H3,(H,18,19,21)
InChIKeyCDVOISDKGUFIOH-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.58
Rot. Bonds5

About [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate

[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate (PubChem CID 131985850) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate
PubChem CID131985850
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate
SMILESCC(C)(C)C(N)C(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C16H18N4O5S/c1-16(2,3)12(17)14(22)25-10-7-5-4-6-9(10)13(21)19-15-18-8-11(26-15)20(23)24/h4-8,12H,17H2,1-3H3,(H,18,19,21)
InChIKeyCDVOISDKGUFIOH-UHFFFAOYSA-N
XLogP2.58
TPSA137.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.58
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'}

Analyze [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate 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

[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] (2S,3S)-2-amino-3-methylpentanoate;hydrochloride
CID 135262790
ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate
CID 50908054
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] morpholine-4-carboxylate
CID 87056849
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
[3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate
CID 175919799
3-fluoro-2-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 175919780
2,4-dibromo-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 107951779
2-(2-methoxyphenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3376734
2-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 167361920
hydroxy-oxo-[2-[[2-[(E)-3-phenylprop-2-enoyl]oxybenzoyl]amino]-1,3-thiazol-5-yl]azanium
CID 153438146

Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate (CID 131985850) is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate is CC(C)(C)C(N)C(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate?
The InChIKey is CDVOISDKGUFIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-16(2,3)12(17)14(22)25-10-7-5-4-6-9(10)13(21)19-15-18-8-11(26-15)20(23)24/h4-8,12H,17H2,1-3H3,(H,18,19,21).
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate?
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-amino-3,3-dimethylbutanoate has a molecular weight of 378.41 g/mol, XLogP of 2.58, 5 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] 2-amino-3,3-dimethylbutanoate is sourced from PubChem (CID 131985850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).