(3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate

C17H15NO3S — CID 18823337

IUPAC(3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
SMILESCc1cccc(OC(=O)CCn2c(=O)sc3ccccc32)c1
InChIInChI=1S/C17H15NO3S/c1-12-5-4-6-13(11-12)21-16(19)9-10-18-14-7-2-3-8-15(14)22-17(18)20/h2-8,11H,9-10H2,1H3
InChIKeyJEYODKNEEWTAKY-UHFFFAOYSA-N
MW313.38 g/mol
LogP3.37
Rot. Bonds4

About (3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate

(3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate (PubChem CID 18823337) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate.

Molecular Properties

Compound Name(3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
PubChem CID18823337
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
SMILESCc1cccc(OC(=O)CCn2c(=O)sc3ccccc32)c1
InChIInChI=1S/C17H15NO3S/c1-12-5-4-6-13(11-12)21-16(19)9-10-18-14-7-2-3-8-15(14)22-17(18)20/h2-8,11H,9-10H2,1H3
InChIKeyJEYODKNEEWTAKY-UHFFFAOYSA-N
XLogP3.37
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.37
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

(3,5-dimethylphenyl) 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 3371314
naphthalen-1-yl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 18823346
propyl 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 5073803
bis(3-methylphenyl) pentanedioate
CID 70246036
(3-methylphenyl) 3-aminopropanoate
CID 82111471
N-(4-methoxyphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767797
3-(2-oxo-1,3-benzothiazol-3-yl)-N-(4-phenoxyphenyl)propanamide
CID 7455295
N-(3,4-dimethylphenyl)-3-(2-oxo-1,3-benzothiazol-3-yl)propanamide
CID 767815
methyl 3-(5-chloro-2-oxo-1,3-benzothiazol-3-yl)propanoate
CID 90999176
(3-carbamoylphenyl) 3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoate
CID 87014045
2-(4-methylphenoxy)ethyl 2-(2-oxo-1,3-benzothiazol-3-yl)acetate
CID 4280363
3-undecyl-1,3-benzothiazol-2-one
CID 18823318

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
The IUPAC name of (3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate (CID 18823337) is (3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate.
What is the SMILES notation for (3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
The canonical SMILES for (3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate is Cc1cccc(OC(=O)CCn2c(=O)sc3ccccc32)c1.
What is the InChIKey of (3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
The InChIKey is JEYODKNEEWTAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3S/c1-12-5-4-6-13(11-12)21-16(19)9-10-18-14-7-2-3-8-15(14)22-17(18)20/h2-8,11H,9-10H2,1H3.
What are the key properties of (3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate?
(3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate has a molecular weight of 313.38 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) 3-(2-oxo-1,3-benzothiazol-3-yl)propanoate is sourced from PubChem (CID 18823337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).