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

C13H9F3N2O3S — CID 59581661

IUPAC[2-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1cc(C(F)(F)F)sn1
InChIInChI=1S/C13H9F3N2O3S/c1-7(19)21-9-5-3-2-4-8(9)12(20)17-11-6-10(22-18-11)13(14,15)16/h2-6H,1H3,(H,17,18,20)
InChIKeyOTNQCYSWBVIQFN-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.34
Rot. Bonds3

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

[2-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]carbamoyl]phenyl] acetate (PubChem CID 59581661) has the molecular formula C13H9F3N2O3S and a molecular weight of 330.29 g/mol. Its IUPAC name is [2-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]carbamoyl]phenyl] acetate
PubChem CID59581661
Molecular FormulaC13H9F3N2O3S
Molecular Weight330.29 g/mol
Exact Mass330.03
IUPAC Name[2-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)Nc1cc(C(F)(F)F)sn1
InChIInChI=1S/C13H9F3N2O3S/c1-7(19)21-9-5-3-2-4-8(9)12(20)17-11-6-10(22-18-11)13(14,15)16/h2-6H,1H3,(H,17,18,20)
InChIKeyOTNQCYSWBVIQFN-UHFFFAOYSA-N
XLogP3.34
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl] acetate
CID 3365466
[2-(acetylcarbamoyl)phenyl] acetate
CID 12538006
5-[(2-acetyloxybenzoyl)amino]benzene-1,3-dicarboxylic acid
CID 123212588
[2-[(4-iodophenyl)carbamoyl]phenyl] acetate
CID 3361929
[2-[(2,2,2-trichloro-1-hydroxyethyl)carbamoyl]phenyl] acetate
CID 12922486
[2-[(2,5-dimethylphenyl)carbamoyl]phenyl] acetate
CID 3361206
[2-(methoxycarbamoyl)phenyl] acetate
CID 59130426
[2-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]carbamoyl]phenyl] acetate
CID 91810847
[2-[(2-propan-2-ylphenyl)carbamoyl]phenyl] acetate
CID 720313
[2-[(2,2,2-trichloro-1-propan-2-ylsulfanylethyl)carbamoyl]phenyl] acetate
CID 20566248
[2-[(3,4-dichlorophenyl)carbamothioylcarbamoyl]phenyl] acetate
CID 71388848
dimethyl 2-[(2-acetyloxybenzoyl)amino]benzene-1,4-dicarboxylate
CID 986664

Frequently Asked Questions

What is the IUPAC name of [2-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]carbamoyl]phenyl] acetate?
The IUPAC name of [2-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]carbamoyl]phenyl] acetate (CID 59581661) is [2-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]carbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]carbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)Nc1cc(C(F)(F)F)sn1.
What is the InChIKey of [2-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]carbamoyl]phenyl] acetate?
The InChIKey is OTNQCYSWBVIQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O3S/c1-7(19)21-9-5-3-2-4-8(9)12(20)17-11-6-10(22-18-11)13(14,15)16/h2-6H,1H3,(H,17,18,20).
What are the key properties of [2-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]carbamoyl]phenyl] acetate?
[2-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]carbamoyl]phenyl] acetate has a molecular weight of 330.29 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[5-(trifluoromethyl)-1,2-thiazol-3-yl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 59581661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).