2-(1-methoxy-4-methylcyclohexyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

C15H21NO2S — CID 116774217

IUPAC2-(1-methoxy-4-methylcyclohexyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCOC1(c2nc3c(s2)CCCC3=O)CCC(C)CC1
InChIInChI=1S/C15H21NO2S/c1-10-6-8-15(18-2,9-7-10)14-16-13-11(17)4-3-5-12(13)19-14/h10H,3-9H2,1-2H3
InChIKeyAOYDPVWMMHIFOH-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.71
Rot. Bonds2

About 2-(1-methoxy-4-methylcyclohexyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one

2-(1-methoxy-4-methylcyclohexyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (PubChem CID 116774217) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 2-(1-methoxy-4-methylcyclohexyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.

Molecular Properties

Compound Name2-(1-methoxy-4-methylcyclohexyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
PubChem CID116774217
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name2-(1-methoxy-4-methylcyclohexyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one
SMILESCOC1(c2nc3c(s2)CCCC3=O)CCC(C)CC1
InChIInChI=1S/C15H21NO2S/c1-10-6-8-15(18-2,9-7-10)14-16-13-11(17)4-3-5-12(13)19-14/h10H,3-9H2,1-2H3
InChIKeyAOYDPVWMMHIFOH-UHFFFAOYSA-N
XLogP3.71
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methoxy-4-methylcyclohexyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The IUPAC name of 2-(1-methoxy-4-methylcyclohexyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one (CID 116774217) is 2-(1-methoxy-4-methylcyclohexyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one.
What is the SMILES notation for 2-(1-methoxy-4-methylcyclohexyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The canonical SMILES for 2-(1-methoxy-4-methylcyclohexyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is COC1(c2nc3c(s2)CCCC3=O)CCC(C)CC1.
What is the InChIKey of 2-(1-methoxy-4-methylcyclohexyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
The InChIKey is AOYDPVWMMHIFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-10-6-8-15(18-2,9-7-10)14-16-13-11(17)4-3-5-12(13)19-14/h10H,3-9H2,1-2H3.
What are the key properties of 2-(1-methoxy-4-methylcyclohexyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one?
2-(1-methoxy-4-methylcyclohexyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one has a molecular weight of 279.40 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxy-4-methylcyclohexyl)-6,7-dihydro-5H-1,3-benzothiazol-4-one is sourced from PubChem (CID 116774217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).