2-[cyclohexyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one

C15H21NO2S — CID 116774220

IUPAC2-[cyclohexyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCOC(c1nc2c(s1)CCCC2=O)C1CCCCC1
InChIInChI=1S/C15H21NO2S/c1-18-14(10-6-3-2-4-7-10)15-16-13-11(17)8-5-9-12(13)19-15/h10,14H,2-9H2,1H3
InChIKeyMIXCVERUQKERMG-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.93
Rot. Bonds3

About 2-[cyclohexyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-[cyclohexyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 116774220) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-[cyclohexyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-[cyclohexyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID116774220
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name2-[cyclohexyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCOC(c1nc2c(s1)CCCC2=O)C1CCCCC1
InChIInChI=1S/C15H21NO2S/c1-18-14(10-6-3-2-4-7-10)15-16-13-11(17)8-5-9-12(13)19-15/h10,14H,2-9H2,1H3
InChIKeyMIXCVERUQKERMG-UHFFFAOYSA-N
XLogP3.93
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[cyclohexyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-[cyclohexyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 116774220) is 2-[cyclohexyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-[cyclohexyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-[cyclohexyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one is COC(c1nc2c(s1)CCCC2=O)C1CCCCC1.
What is the InChIKey of 2-[cyclohexyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is MIXCVERUQKERMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-18-14(10-6-3-2-4-7-10)15-16-13-11(17)8-5-9-12(13)19-15/h10,14H,2-9H2,1H3.
What are the key properties of 2-[cyclohexyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-[cyclohexyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 279.40 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclohexyl(methoxy)methyl]-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 116774220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).