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

C28H30N4O4S — CID 159181330

IUPAC3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;1,3,5-trimethylbenzimidazol-2-one
SMILESCc1ccc2c(c1)n(C)c(=O)n2C.Cc1ccc2c(c1)oc(=O)n2C.Cc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C10H12N2O.C9H9NO2.C9H9NOS/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
InChIKeyKMXVQYLQYFWYKW-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.53
Rot. Bonds

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

3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;1,3,5-trimethylbenzimidazol-2-one (PubChem CID 159181330) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;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;1,3,5-trimethylbenzimidazol-2-one
PubChem CID159181330
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;1,3,5-trimethylbenzimidazol-2-one
SMILESCc1ccc2c(c1)n(C)c(=O)n2C.Cc1ccc2c(c1)oc(=O)n2C.Cc1ccc2c(c1)sc(=O)n2C
InChIInChI=1S/C10H12N2O.C9H9NO2.C9H9NOS/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
InChIKeyKMXVQYLQYFWYKW-UHFFFAOYSA-N
XLogP4.53
TPSA84.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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;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;1,3,5-trimethylbenzimidazol-2-one (CID 159181330) is 3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;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;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;1,3,5-trimethylbenzimidazol-2-one is 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;1,3,5-trimethylbenzimidazol-2-one?
The InChIKey is KMXVQYLQYFWYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O.C9H9NO2.C9H9NOS/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.
What are the key properties of 3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;1,3,5-trimethylbenzimidazol-2-one?
3,6-dimethyl-1,3-benzothiazol-2-one;3,6-dimethyl-1,3-benzoxazol-2-one;1,3,5-trimethylbenzimidazol-2-one has a molecular weight of 518.64 g/mol, XLogP of 4.53, 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;1,3,5-trimethylbenzimidazol-2-one is sourced from PubChem (CID 159181330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).