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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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)C1CSC(c2nc3ccc(OCc4c(C)cc(C)cc4C)cc3s2)=N1
InChIInChI=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
InChIKeyLRFNAKTWTWQNFE-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.25
Rot. Bonds5

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 Name1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
PubChem CID121425998
Molecular FormulaC22H22N2O2S2
Molecular Weight410.56 g/mol
Exact Mass410.11
IUPAC Name1-[2-[6-[(2,4,6-trimethylphenyl)methoxy]-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)C1CSC(c2nc3ccc(OCc4c(C)cc(C)cc4C)cc3s2)=N1
InChIInChI=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
InChIKeyLRFNAKTWTWQNFE-UHFFFAOYSA-N
XLogP5.25
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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).

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Sources

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