1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone

C22H22N2O2S2 — CID 121425998

About 1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone

1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone (PubChem CID 121425998) has the molecular formula C22H22N2O2S2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
• PubChem CID: 121425998
• Molecular Formula: C22H22N2O2S2
• Molecular Weight: 410.56 g/mol
• Exact Mass: 410.11
• IUPAC Name: 1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
• SMILES: CC(=O)C1CSC(c2nc3ccc(OCc4c(C)cc(C)cc4C)cc3s2)=N1
• InChI: InChI=1S/C22H22N2O2S2/c1-12-7-13(2)17(14(3)8-12)10-26-16-5-6-18-20(9-16)28-22(23-18)21-24-19(11-27-21)15(4)25/h5-9,19H,10-11H2,1-4H3
• InChIKey: LRFNAKTWTWQNFE-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 51.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.56
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?

The IUPAC name of 1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone (CID 121425998) is 1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone.

What is the SMILES notation for 1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?

The canonical SMILES for 1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone is CC(=O)C1CSC(c2nc3ccc(OCc4c(C)cc(C)cc4C)cc3s2)=N1.

What is the InChIKey of 1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?

The InChIKey is LRFNAKTWTWQNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S2/c1-12-7-13(2)17(14(3)8-12)10-26-16-5-6-18-20(9-16)28-22(23-18)21-24-19(11-27-21)15(4)25/h5-9,19H,10-11H2,1-4H3.

What are the key properties of 1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone?

1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone has a molecular weight of 410.56 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 121425998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).