[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

C17H14N4O6S2 — CID 16961974

IUPAC[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nc(C)cs2)on1
InChIInChI=1S/C17H14N4O6S2/c1-9-5-15(27-20-9)19-14(22)7-26-16(23)12-6-11(21(24)25)3-4-13(12)29-17-18-10(2)8-28-17/h3-6,8H,7H2,1-2H3,(H,19,22)
InChIKeyNABUVIAZPONAKZ-UHFFFAOYSA-N
MW434.46 g/mol
LogP3.60
Rot. Bonds7

About [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate

[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (PubChem CID 16961974) has the molecular formula C17H14N4O6S2 and a molecular weight of 434.46 g/mol. Its IUPAC name is [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
PubChem CID16961974
Molecular FormulaC17H14N4O6S2
Molecular Weight434.46 g/mol
Exact Mass434.04
IUPAC Name[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nc(C)cs2)on1
InChIInChI=1S/C17H14N4O6S2/c1-9-5-15(27-20-9)19-14(22)7-26-16(23)12-6-11(21(24)25)3-4-13(12)29-17-18-10(2)8-28-17/h3-6,8H,7H2,1-2H3,(H,19,22)
InChIKeyNABUVIAZPONAKZ-UHFFFAOYSA-N
XLogP3.60
TPSA137.46 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 4023864
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2078734
[2-(4-methylsulfanylanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 42307025
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2636732
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2637550
[2-oxo-2-(2-phenylethylamino)ethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2637548
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2640171
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 2475579
ethyl 4-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperazine-1-carboxylate
CID 35974123
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 42970300
(3-carbamoylphenyl)methyl 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 55641862
ethyl 1-[2-[2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 35990037

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The IUPAC name of [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate (CID 16961974) is [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate.
What is the SMILES notation for [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The canonical SMILES for [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is Cc1cc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2Sc2nc(C)cs2)on1.
What is the InChIKey of [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
The InChIKey is NABUVIAZPONAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O6S2/c1-9-5-15(27-20-9)19-14(22)7-26-16(23)12-6-11(21(24)25)3-4-13(12)29-17-18-10(2)8-28-17/h3-6,8H,7H2,1-2H3,(H,19,22).
What are the key properties of [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate?
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate has a molecular weight of 434.46 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate is sourced from PubChem (CID 16961974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).