5-methoxy-3H-1,3-benzothiazol-2-one

C8H7NO2S — CID 27132

IUPAC5-methoxy-3H-1,3-benzothiazol-2-one
SMILESCOc1ccc2sc(=O)[nH]c2c1
InChIInChI=1S/C8H7NO2S/c1-11-5-2-3-7-6(4-5)9-8(10)12-7/h2-4H,1H3,(H,9,10)
InChIKeySTFOYVOEMLDYJL-UHFFFAOYSA-N
MW181.22 g/mol
LogP1.60
Rot. Bonds1

About 5-methoxy-3H-1,3-benzothiazol-2-one

5-methoxy-3H-1,3-benzothiazol-2-one (PubChem CID 27132) has the molecular formula C8H7NO2S and a molecular weight of 181.22 g/mol. Its IUPAC name is 5-methoxy-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-methoxy-3H-1,3-benzothiazol-2-one
PubChem CID27132
Molecular FormulaC8H7NO2S
Molecular Weight181.22 g/mol
Exact Mass181.02
IUPAC Name5-methoxy-3H-1,3-benzothiazol-2-one
SMILESCOc1ccc2sc(=O)[nH]c2c1
InChIInChI=1S/C8H7NO2S/c1-11-5-2-3-7-6(4-5)9-8(10)12-7/h2-4H,1H3,(H,9,10)
InChIKeySTFOYVOEMLDYJL-UHFFFAOYSA-N
XLogP1.60
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.22
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methoxybenzothiazole-2(3H)-thione
CID 2830679
TG-003
CID 1893668
1-(3-ethyl-5-methoxy-1,3-benzothiazol-2(3H)-ylidene)-2-butanone
CID 759440
(1E)-1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
CID 1893667
1-[(2E)-3-Ethyl-5-methoxy-2,3-dihydro-1,3-benzothiazol-2-ylidene]butan-2-one
CID 759439
1,3-Dioxolo(4,5-f)benzothiazol-6(7H)-one
CID 3066916
N-[5-(5-Methoxy-3-methyl-3H-benzothiazol-2-ylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-acetamide
CID 3100654
1-(3-Methoxyphenyl)-3-[2-(methylthio)phenyl]urea
CID 6466475
1-(3-Ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)propan-2-one
CID 647991
6-Methoxy-2(3H)-benzothiazolone
CID 13745706
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)-3-methyl-2-thioxo-1,3-thiazolidin-4-one
CID 3141165
[(2Z)-3-ethyl-2-(2-oxopropylidene)-1,3-benzothiazol-5-yl] N-heptylcarbamate
CID 172444405

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3H-1,3-benzothiazol-2-one?
The IUPAC name of 5-methoxy-3H-1,3-benzothiazol-2-one (CID 27132) is 5-methoxy-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-methoxy-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 5-methoxy-3H-1,3-benzothiazol-2-one is COc1ccc2sc(=O)[nH]c2c1.
What is the InChIKey of 5-methoxy-3H-1,3-benzothiazol-2-one?
The InChIKey is STFOYVOEMLDYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2S/c1-11-5-2-3-7-6(4-5)9-8(10)12-7/h2-4H,1H3,(H,9,10).
What are the key properties of 5-methoxy-3H-1,3-benzothiazol-2-one?
5-methoxy-3H-1,3-benzothiazol-2-one has a molecular weight of 181.22 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 27132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).