[2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

C12H11N3O5S — CID 89347823

IUPAC[2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NC1=NCC([N+](=O)[O-])S1
InChIInChI=1S/C12H11N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-5,10H,6H2,1H3,(H,13,14,17)
InChIKeyOJCUDKTZRYMGIG-UHFFFAOYSA-N
MW309.30 g/mol
LogP1.05
Rot. Bonds3

About [2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate

[2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 89347823) has the molecular formula C12H11N3O5S and a molecular weight of 309.30 g/mol. Its IUPAC name is [2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID89347823
Molecular FormulaC12H11N3O5S
Molecular Weight309.30 g/mol
Exact Mass309.04
IUPAC Name[2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NC1=NCC([N+](=O)[O-])S1
InChIInChI=1S/C12H11N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-5,10H,6H2,1H3,(H,13,14,17)
InChIKeyOJCUDKTZRYMGIG-UHFFFAOYSA-N
XLogP1.05
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[2-[(3-nitrophenyl)carbamoyl]phenyl] acetate
CID 3365473
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[2-[[4-(dicyclohexylsulfamoyl)phenyl]carbamoyl]phenyl] acetate
CID 18883681
[2-[[3-(nitrooxymethyl)phenyl]carbamoyl]phenyl] acetate
CID 11738993
[4-(butanoylamino)-2-[(5-nitroso-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
CID 166873464
[2-[(4-iodophenyl)carbamoyl]phenyl] acetate
CID 3361929
[2-(4,4-dinitrooxybutanoyl)phenyl] acetate
CID 157185999
[2-(methoxycarbamoyl)phenyl] acetate
CID 59130426
zinc;bis(2-acetyloxybenzoate);dihydrate
CID 139063518
[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl] acetate
CID 720313
5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 123212588
[2-(5-nitrooxypentylcarbamoyl)phenyl] acetate
CID 69089144

Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 89347823) is [2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)NC1=NCC([N+](=O)[O-])S1.
What is the InChIKey of [2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is OJCUDKTZRYMGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5S/c1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2-5,10H,6H2,1H3,(H,13,14,17).
What are the key properties of [2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
[2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 309.30 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-4,5-dihydro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 89347823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).