2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one

C21H27NO2S — CID 123348314

IUPAC2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one
SMILESCOc1ccc2c(c1C)CCC(C)C(c1nc(C(C)C)cs1)CC2=O
InChIInChI=1S/C21H27NO2S/c1-12(2)18-11-25-21(22-18)17-10-19(23)16-8-9-20(24-5)14(4)15(16)7-6-13(17)3/h8-9,11-13,17H,6-7,10H2,1-5H3
InChIKeyHRFVATKVVCZMDZ-UHFFFAOYSA-N
MW357.52 g/mol
LogP5.52
Rot. Bonds3

About 2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one

2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one (PubChem CID 123348314) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is 2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one.

Molecular Properties

Compound Name2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one
PubChem CID123348314
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one
SMILESCOc1ccc2c(c1C)CCC(C)C(c1nc(C(C)C)cs1)CC2=O
InChIInChI=1S/C21H27NO2S/c1-12(2)18-11-25-21(22-18)17-10-19(23)16-8-9-20(24-5)14(4)15(16)7-6-13(17)3/h8-9,11-13,17H,6-7,10H2,1-5H3
InChIKeyHRFVATKVVCZMDZ-UHFFFAOYSA-N
XLogP5.52
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one with MolForge

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Related Compounds

1-[2,3-Dimethyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]-2-methylprop-2-en-1-one
CID 57384081
1-[2,3-Dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylidenebutan-1-one
CID 57391284
2-Methyl-1-[2-methyl-4-[(4-phenyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-en-1-one
CID 57396546
1-[2,3-Dimethyl-4-[[4-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methoxy]phenyl]-2-methylprop-2-en-1-one
CID 57401788
5-Methyl-3-(4-methyl-1,3-thiazol-2-yl)chromen-4-one
CID 76336524
5-[(4-Methyl-1,3-thiazol-2-yl)methoxy]-2,3-dihydroinden-1-one
CID 99823349
1-[2-[3-[5-Fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]-5-methoxypentan-2-one
CID 58541226
1-[2-[3-[5-Fluoro-2-(2-methoxybenzoyl)phenyl]-2-oxopropyl]-1,3-thiazol-4-yl]butan-2-one
CID 58541525
1-(3-Fluoro-4-methoxyphenyl)-2-(4-methyl-1,3-thiazol-2-yl)ethanone
CID 55120486
1-(3-Fluoro-4-methoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 62799493
2-(4-Methyl-1,3-thiazol-2-yl)-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 62917229
2-(2-Methyl-1,3-thiazol-4-yl)-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 62917230

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one?
The IUPAC name of 2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one (CID 123348314) is 2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one.
What is the SMILES notation for 2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one?
The canonical SMILES for 2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one is COc1ccc2c(c1C)CCC(C)C(c1nc(C(C)C)cs1)CC2=O.
What is the InChIKey of 2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one?
The InChIKey is HRFVATKVVCZMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-12(2)18-11-25-21(22-18)17-10-19(23)16-8-9-20(24-5)14(4)15(16)7-6-13(17)3/h8-9,11-13,17H,6-7,10H2,1-5H3.
What are the key properties of 2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one?
2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one has a molecular weight of 357.52 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1,8-dimethyl-7-(4-propan-2-yl-1,3-thiazol-2-yl)-7,8,9,10-tetrahydro-6H-benzo[8]annulen-5-one is sourced from PubChem (CID 123348314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).