(3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

C17H15NO3S — CID 3371314

IUPAC(3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCc1cc(C)cc(OC(=O)Cn2c(=O)sc3ccccc32)c1
InChIInChI=1S/C17H15NO3S/c1-11-7-12(2)9-13(8-11)21-16(19)10-18-14-5-3-4-6-15(14)22-17(18)20/h3-9H,10H2,1-2H3
InChIKeyPISODESKJOXOFB-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.29
Rot. Bonds3

About (3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate

(3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (PubChem CID 3371314) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.

Molecular Properties

Compound Name(3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
PubChem CID3371314
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
SMILESCc1cc(C)cc(OC(=O)Cn2c(=O)sc3ccccc32)c1
InChIInChI=1S/C17H15NO3S/c1-11-7-12(2)9-13(8-11)21-16(19)10-18-14-5-3-4-6-15(14)22-17(18)20/h3-9H,10H2,1-2H3
InChIKeyPISODESKJOXOFB-UHFFFAOYSA-N
XLogP3.29
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 18823337
2-(4-methylphenoxy)ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4280363
2-[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]oxyethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 5159797
propan-2-yl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 648103
2,2,2-trichloroethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4294591
N-(4,6-dimethyl-2-pyridinyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 10567177
(2-chlorophenyl)methyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 166369145
2-(6-methyl-2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 59473847
2-(2-oxo-1,3-benzothiazol-3-yl)-N-phenylacetamide
CID 705122
3-[2-(azepan-1-yl)-2-oxoethyl]-1,3-benzothiazol-2-one
CID 807438
N-(2-methoxyphenyl)-2-(2-oxo-1,3-benzothiazol-3-yl)acetamide
CID 1081529
methyl 4-[[2-(2-oxo-1,3-benzothiazol-3-yl)acetyl]amino]benzoate
CID 22423105

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The IUPAC name of (3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate (CID 3371314) is (3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate.
What is the SMILES notation for (3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The canonical SMILES for (3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is Cc1cc(C)cc(OC(=O)Cn2c(=O)sc3ccccc32)c1.
What is the InChIKey of (3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
The InChIKey is PISODESKJOXOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-11-7-12(2)9-13(8-11)21-16(19)10-18-14-5-3-4-6-15(14)22-17(18)20/h3-9H,10H2,1-2H3.
What are the key properties of (3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate?
(3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate has a molecular weight of 313.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate is sourced from PubChem (CID 3371314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).