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

C8H7NOS — CID 2801506

IUPAC5-methyl-3H-1,3-benzothiazol-2-one
SMILESCc1ccc2sc(=O)[nH]c2c1
InChIInChI=1S/C8H7NOS/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)
InChIKeyCHCYXBPFWCRKIT-UHFFFAOYSA-N
MW165.22 g/mol
LogP1.90
Rot. Bonds

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

5-methyl-3H-1,3-benzothiazol-2-one (PubChem CID 2801506) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 5-methyl-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name5-methyl-3H-1,3-benzothiazol-2-one
PubChem CID2801506
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name5-methyl-3H-1,3-benzothiazol-2-one
SMILESCc1ccc2sc(=O)[nH]c2c1
InChIInChI=1S/C8H7NOS/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10)
InChIKeyCHCYXBPFWCRKIT-UHFFFAOYSA-N
XLogP1.90
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzothiazolone
CID 13625
2-Benzothiazolinone, 6-fluoro-
CID 44667
7-(2-Dipropylamino-ethyl)-3H-benzothiazol-2-one
CID 13814264
7-(2-Amino-ethyl)-3H-benzothiazol-2-one
CID 13814276
5-(Trifluoromethyl)-1,3-benzothiazole-2-thiol
CID 685979
6-Methylbenzo[D]thiazole-2-thiol
CID 7060852
5-Methyl-2-mercaptobenzothiazole
CID 10313387
6-(1,1,1,2,3,3,3-Heptafluoropropan-2-yl)-1,3-benzothiazol-2(3H)-one
CID 138396397
2(3H)-Benzothiazolone, 4,6-dimethyl-
CID 3062284
4-Methylbenzo[d]thiazol-2-ol
CID 12770880
5-Ethenyl-3-methyl-2-methylidene-1,3-benzothiazole
CID 2315985
5-Ethenyl-3-methyl-2-methylidene-1,3-benzothiazole;hydroiodide
CID 16196123

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3H-1,3-benzothiazol-2-one?
The IUPAC name of 5-methyl-3H-1,3-benzothiazol-2-one (CID 2801506) is 5-methyl-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 5-methyl-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 5-methyl-3H-1,3-benzothiazol-2-one is Cc1ccc2sc(=O)[nH]c2c1.
What is the InChIKey of 5-methyl-3H-1,3-benzothiazol-2-one?
The InChIKey is CHCYXBPFWCRKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c1-5-2-3-7-6(4-5)9-8(10)11-7/h2-4H,1H3,(H,9,10).
What are the key properties of 5-methyl-3H-1,3-benzothiazol-2-one?
5-methyl-3H-1,3-benzothiazol-2-one has a molecular weight of 165.22 g/mol, XLogP of 1.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 2801506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).