5,6-dimethoxy-3H-1,3-benzothiazol-2-one

C9H9NO3S — CID 20522285

IUPAC5,6-dimethoxy-3H-1,3-benzothiazol-2-one
SMILESCOc1cc2[nH]c(=O)sc2cc1OC
InChIInChI=1S/C9H9NO3S/c1-12-6-3-5-8(4-7(6)13-2)14-9(11)10-5/h3-4H,1-2H3,(H,10,11)
InChIKeyVRUMJOKNGWXXFO-UHFFFAOYSA-N
MW211.24 g/mol
LogP1.61
Rot. Bonds2

About 5,6-dimethoxy-3H-1,3-benzothiazol-2-one

5,6-dimethoxy-3H-1,3-benzothiazol-2-one (PubChem CID 20522285) has the molecular formula C9H9NO3S and a molecular weight of 211.24 g/mol. Its IUPAC name is 5,6-dimethoxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5,6-dimethoxy-3H-1,3-benzothiazol-2-one
PubChem CID20522285
Molecular FormulaC9H9NO3S
Molecular Weight211.24 g/mol
Exact Mass211.03
IUPAC Name5,6-dimethoxy-3H-1,3-benzothiazol-2-one
SMILESCOc1cc2[nH]c(=O)sc2cc1OC
InChIInChI=1S/C9H9NO3S/c1-12-6-3-5-8(4-7(6)13-2)14-9(11)10-5/h3-4H,1-2H3,(H,10,11)
InChIKeyVRUMJOKNGWXXFO-UHFFFAOYSA-N
XLogP1.61
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methoxybenzothiazole-2(3H)-thione
CID 2830679
2-Benzothiazolinone, 5-methoxy-
CID 27132
1,3-Dioxolo(4,5-f)benzothiazol-6(7H)-one
CID 3066916
6-Methoxy-2(3H)-benzothiazolone
CID 13745706
5,6-Dimethoxybenzo [d]thiazole-2(3h)-thione
CID 7059203
6,7-Dimethoxy-2h-1,4-benzothiazin-3(4h)-one
CID 23342014
2-fluoro-3,4-dimethoxy-N-methyl-6-methylsulfanylaniline
CID 139575699
5-(2-Fluoroethoxy)-6-methoxy-2,3-dihydro-1,3-benzothiazol-2-amine
CID 145181360
4,6-difluoro-5-methoxy-3H-1,3-benzothiazol-2-one
CID 163233577
4,5-Dimethoxy-2-(methylthio)aniline
CID 608034
5,6-Dimethoxy-3-methyl-1,3-benzothiazol-2-one
CID 17980953
5,6-Dimethoxy-3-(2-oxopropyl)benzo[d]thiazol-2(3h)-one
CID 44466279

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 5,6-dimethoxy-3H-1,3-benzothiazol-2-one (CID 20522285) is 5,6-dimethoxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 5,6-dimethoxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 5,6-dimethoxy-3H-1,3-benzothiazol-2-one is COc1cc2[nH]c(=O)sc2cc1OC.
What is the InChIKey of 5,6-dimethoxy-3H-1,3-benzothiazol-2-one?
The InChIKey is VRUMJOKNGWXXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3S/c1-12-6-3-5-8(4-7(6)13-2)14-9(11)10-5/h3-4H,1-2H3,(H,10,11).
What are the key properties of 5,6-dimethoxy-3H-1,3-benzothiazol-2-one?
5,6-dimethoxy-3H-1,3-benzothiazol-2-one has a molecular weight of 211.24 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 20522285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).