1,3-thiazol-4-yl-(2,4,6-trimethylphenyl)methanone

C13H13NOS — CID 114993371

IUPAC1,3-thiazol-4-yl-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)c2cscn2)c(C)c1
InChIInChI=1S/C13H13NOS/c1-8-4-9(2)12(10(3)5-8)13(15)11-6-16-7-14-11/h4-7H,1-3H3
InChIKeyGQHFETWVKYQADU-UHFFFAOYSA-N
MW231.32 g/mol
LogP3.30
Rot. Bonds2

About 1,3-thiazol-4-yl-(2,4,6-trimethylphenyl)methanone

1,3-thiazol-4-yl-(2,4,6-trimethylphenyl)methanone (PubChem CID 114993371) has the molecular formula C13H13NOS and a molecular weight of 231.32 g/mol. Its IUPAC name is 1,3-thiazol-4-yl-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

Compound Name1,3-thiazol-4-yl-(2,4,6-trimethylphenyl)methanone
PubChem CID114993371
Molecular FormulaC13H13NOS
Molecular Weight231.32 g/mol
Exact Mass231.07
IUPAC Name1,3-thiazol-4-yl-(2,4,6-trimethylphenyl)methanone
SMILESCc1cc(C)c(C(=O)c2cscn2)c(C)c1
InChIInChI=1S/C13H13NOS/c1-8-4-9(2)12(10(3)5-8)13(15)11-6-16-7-14-11/h4-7H,1-3H3
InChIKeyGQHFETWVKYQADU-UHFFFAOYSA-N
XLogP3.30
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-4-yl-(2,4,6-trimethylphenyl)methanone?
The IUPAC name of 1,3-thiazol-4-yl-(2,4,6-trimethylphenyl)methanone (CID 114993371) is 1,3-thiazol-4-yl-(2,4,6-trimethylphenyl)methanone.
What is the SMILES notation for 1,3-thiazol-4-yl-(2,4,6-trimethylphenyl)methanone?
The canonical SMILES for 1,3-thiazol-4-yl-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)c2cscn2)c(C)c1.
What is the InChIKey of 1,3-thiazol-4-yl-(2,4,6-trimethylphenyl)methanone?
The InChIKey is GQHFETWVKYQADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NOS/c1-8-4-9(2)12(10(3)5-8)13(15)11-6-16-7-14-11/h4-7H,1-3H3.
What are the key properties of 1,3-thiazol-4-yl-(2,4,6-trimethylphenyl)methanone?
1,3-thiazol-4-yl-(2,4,6-trimethylphenyl)methanone has a molecular weight of 231.32 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-4-yl-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 114993371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).