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

C24H18N6O10S2 — CID 87770792

IUPAC[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/2C12H9N3O5S/c2*1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2*2-6H,1H3,(H,13,14,17)
InChIKeyZCKJQGIPUBIVTR-UHFFFAOYSA-N
MW614.57 g/mol
LogP4.46
Rot. Bonds8

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

[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (PubChem CID 87770792) has the molecular formula C24H18N6O10S2 and a molecular weight of 614.57 g/mol. Its IUPAC name is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
PubChem CID87770792
Molecular FormulaC24H18N6O10S2
Molecular Weight614.57 g/mol
Exact Mass614.05
IUPAC Name[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIInChI=1S/2C12H9N3O5S/c2*1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2*2-6H,1H3,(H,13,14,17)
InChIKeyZCKJQGIPUBIVTR-UHFFFAOYSA-N
XLogP4.46
TPSA222.86 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.57
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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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Frequently Asked Questions

What is the IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The IUPAC name of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate (CID 87770792) is [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1.
What is the InChIKey of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
The InChIKey is ZCKJQGIPUBIVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H9N3O5S/c2*1-7(16)20-9-5-3-2-4-8(9)11(17)14-12-13-6-10(21-12)15(18)19/h2*2-6H,1H3,(H,13,14,17).
What are the key properties of [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate?
[2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate has a molecular weight of 614.57 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate is sourced from PubChem (CID 87770792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).