ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate

C13H11N3O6S — CID 50908054

IUPACethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H11N3O6S/c1-2-21-13(18)22-9-6-4-3-5-8(9)11(17)15-12-14-7-10(23-12)16(19)20/h3-7H,2H2,1H3,(H,14,15,17)
InChIKeyPUNHUUKPMKAWFN-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.84
Rot. Bonds5

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

ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate (PubChem CID 50908054) has the molecular formula C13H11N3O6S and a molecular weight of 337.31 g/mol. Its IUPAC name is ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate
PubChem CID50908054
Molecular FormulaC13H11N3O6S
Molecular Weight337.31 g/mol
Exact Mass337.04
IUPAC Nameethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/C13H11N3O6S/c1-2-21-13(18)22-9-6-4-3-5-8(9)11(17)15-12-14-7-10(23-12)16(19)20/h3-7H,2H2,1H3,(H,14,15,17)
InChIKeyPUNHUUKPMKAWFN-UHFFFAOYSA-N
XLogP2.84
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.84
H-Bond Donors ≤ 51
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': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[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-ethoxy-6-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 167361920
hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium
CID 153438149
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] morpholine-4-carboxylate
CID 87056849
[3-methyl-2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbamate
CID 175919799
N-(5-nitro-1,3-thiazol-2-yl)-2-propylsulfanylbenzamide
CID 17310438
3-fluoro-2-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 175919780
(2S,3S)-2-amino-3-methyl-2-[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl]pentanoic acid
CID 165388783
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880
[2-(butanoylamino)-6-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] butanoate
CID 167361453
[2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropyl carbonate
CID 146916166

Frequently Asked Questions

What is the IUPAC name of ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate (CID 50908054) is ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate?
The InChIKey is PUNHUUKPMKAWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O6S/c1-2-21-13(18)22-9-6-4-3-5-8(9)11(17)15-12-14-7-10(23-12)16(19)20/h3-7H,2H2,1H3,(H,14,15,17).
What are the key properties of ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate?
ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate has a molecular weight of 337.31 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate is sourced from PubChem (CID 50908054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).