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

C7H5NOS — CID 13625

IUPAC3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChIKeyYEDUAINPPJYDJZ-UHFFFAOYSA-N
MW151.19 g/mol
LogP1.59
Rot. Bonds

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

3H-1,3-benzothiazol-2-one (PubChem CID 13625) has the molecular formula C7H5NOS and a molecular weight of 151.19 g/mol. Its IUPAC name is 3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3H-1,3-benzothiazol-2-one
PubChem CID13625
Molecular FormulaC7H5NOS
Molecular Weight151.19 g/mol
Exact Mass151.01
IUPAC Name3H-1,3-benzothiazol-2-one
SMILESO=c1[nH]c2ccccc2s1
InChIInChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9)
InChIKeyYEDUAINPPJYDJZ-UHFFFAOYSA-N
XLogP1.59
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.19
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-Mercaptobenzothiazole
CID 697993
6-Amino-2-mercaptobenzothiazole
CID 853584
2-Benzothiazolinone, 6-fluoro-
CID 44667
2(3H)-Benzothiazolone, 5-chloro-
CID 603829
6-Bromo-2,3-dihydro-1,3-benzothiazol-2-one
CID 188444
2(3H)-Benzothiazolone, 6-nitro-
CID 641571
3-Acetyl-2-benzothiazolone
CID 689052
2,3-Dihydrobenzo[d]thiazole-2-thiol
CID 3266369
5-Methylbenzo[d]thiazol-2(3H)-one
CID 2801506
3-methyl-6-amino-2(3H)-benzothiazolone
CID 10442296
2(3H)-Benzothiazolone, 3-methyl-
CID 76031
Zinc di(benzothiazol-2-yl) disulphide
CID 21930509

Frequently Asked Questions

What is the IUPAC name of 3H-1,3-benzothiazol-2-one?
The IUPAC name of 3H-1,3-benzothiazol-2-one (CID 13625) is 3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 3H-1,3-benzothiazol-2-one?
The canonical SMILES for 3H-1,3-benzothiazol-2-one is O=c1[nH]c2ccccc2s1.
What is the InChIKey of 3H-1,3-benzothiazol-2-one?
The InChIKey is YEDUAINPPJYDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NOS/c9-7-8-5-3-1-2-4-6(5)10-7/h1-4H,(H,8,9).
What are the key properties of 3H-1,3-benzothiazol-2-one?
3H-1,3-benzothiazol-2-one has a molecular weight of 151.19 g/mol, XLogP of 1.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 13625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).