3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;methane;1,3,5-trimethylbenzimidazol-2-one

C29H34N4O4S — CID 159375916

IUPAC3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;methane;1,3,5-trimethylbenzimidazol-2-one
SMILESC.Cc1ccc2c(c1)n(C)c(=O)n2C.Cc1ccc2c(c1)oc(=O)n2C.Cc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C10H12N2O.C9H9NO2.C9H9NOS.CH4/c1-7-4-5-8-9(6-7)12(3)10(13)11(8)2;2*1-6-3-4-7-8(5-6)12-9(11)10(7)2;/h4-6H,1-3H3;2*3-5H,1-2H3;1H4
InChIKeyLKHVNXTZCFZTKG-UHFFFAOYSA-N
MW534.68 g/mol
LogP5.17
Rot. Bonds

About 3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;methane;1,3,5-trimethylbenzimidazol-2-one

3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;methane;1,3,5-trimethylbenzimidazol-2-one (PubChem CID 159375916) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;methane;1,3,5-trimethylbenzimidazol-2-one.

Molecular Properties

Compound Name3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;methane;1,3,5-trimethylbenzimidazol-2-one
PubChem CID159375916
Molecular FormulaC29H34N4O4S
Molecular Weight534.68 g/mol
Exact Mass534.23
IUPAC Name3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;methane;1,3,5-trimethylbenzimidazol-2-one
SMILESC.Cc1ccc2c(c1)n(C)c(=O)n2C.Cc1ccc2c(c1)oc(=O)n2C.Cc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C10H12N2O.C9H9NO2.C9H9NOS.CH4/c1-7-4-5-8-9(6-7)12(3)10(13)11(8)2;2*1-6-3-4-7-8(5-6)12-9(11)10(7)2;/h4-6H,1-3H3;2*3-5H,1-2H3;1H4
InChIKeyLKHVNXTZCFZTKG-UHFFFAOYSA-N
XLogP5.17
TPSA84.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;1,3,5-trimethylbenzimidazol-2-one
CID 159181330
3,5-dimethyl-1,3-benzoxazol-2-one;methane
CID 160664134
3,5-dimethyl-1,3-benzothiazol-2-one
CID 59568555
3,5-dimethyl-1,3-benzoxazol-2-one
CID 13117589
3-methyl-6-(4-methylbenzoyl)-1,3-benzothiazol-2-one
CID 12033353
1,3-dimethyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-5-sulfonamide
CID 20962052
3,6-dimethyl-1,3-benzoxazol-2-one;ethane;5-methyl-3H-1,3-benzoxazol-2-one
CID 162722532
3-methyl-2-oxo-1,3-benzothiazole-6-sulfonic acid
CID 3149145
6-chloro-3-methyl-1,3-benzoxazol-2-one
CID 843790
1-amino-3,5-dimethylbenzimidazol-2-one
CID 112545294
3-methyl-6-(piperazin-1-ylmethyl)-1,3-benzothiazol-2-one;hydrochloride
CID 120833648
3-(2-aminoethyl)-6-methyl-1,3-benzoxazol-2-one
CID 54013052

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;methane;1,3,5-trimethylbenzimidazol-2-one?
The IUPAC name of 3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;methane;1,3,5-trimethylbenzimidazol-2-one (CID 159375916) is 3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;methane;1,3,5-trimethylbenzimidazol-2-one.
What is the SMILES notation for 3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;methane;1,3,5-trimethylbenzimidazol-2-one?
The canonical SMILES for 3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;methane;1,3,5-trimethylbenzimidazol-2-one is C.Cc1ccc2c(c1)n(C)c(=O)n2C.Cc1ccc2c(c1)oc(=O)n2C.Cc1ccc2c(c1)sc(=O)n2C.
What is the InChIKey of 3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;methane;1,3,5-trimethylbenzimidazol-2-one?
The InChIKey is LKHVNXTZCFZTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O.C9H9NO2.C9H9NOS.CH4/c1-7-4-5-8-9(6-7)12(3)10(13)11(8)2;2*1-6-3-4-7-8(5-6)12-9(11)10(7)2;/h4-6H,1-3H3;2*3-5H,1-2H3;1H4.
What are the key properties of 3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;methane;1,3,5-trimethylbenzimidazol-2-one?
3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;methane;1,3,5-trimethylbenzimidazol-2-one has a molecular weight of 534.68 g/mol, XLogP of 5.17, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;methane;1,3,5-trimethylbenzimidazol-2-one is sourced from PubChem (CID 159375916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).