3-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-2-one

C12H13NOS — CID 115647616

IUPAC3-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-2-one
SMILESCc1cc(C)cc(Cn2ccsc2=O)c1
InChIInChI=1S/C12H13NOS/c1-9-5-10(2)7-11(6-9)8-13-3-4-15-12(13)14/h3-7H,8H2,1-2H3
InChIKeyNXERPZBQDSXNEB-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.57
Rot. Bonds2

About 3-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-2-one

3-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-2-one (PubChem CID 115647616) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-2-one
PubChem CID115647616
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC Name3-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-2-one
SMILESCc1cc(C)cc(Cn2ccsc2=O)c1
InChIInChI=1S/C12H13NOS/c1-9-5-10(2)7-11(6-9)8-13-3-4-15-12(13)14/h3-7H,8H2,1-2H3
InChIKeyNXERPZBQDSXNEB-UHFFFAOYSA-N
XLogP2.57
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-2-one (CID 115647616) is 3-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-2-one is Cc1cc(C)cc(Cn2ccsc2=O)c1.
What is the InChIKey of 3-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-2-one?
The InChIKey is NXERPZBQDSXNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-9-5-10(2)7-11(6-9)8-13-3-4-15-12(13)14/h3-7H,8H2,1-2H3.
What are the key properties of 3-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-2-one?
3-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-2-one has a molecular weight of 219.31 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 115647616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).