1,3-benzothiazole

C7H5NS — CID 7222

IUPAC1,3-benzothiazole
SMILESc1ccc2scnc2c1
InChIInChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChIKeyIOJUPLGTWVMSFF-UHFFFAOYSA-N
MW135.19 g/mol
LogP2.30
Rot. Bonds

About 1,3-benzothiazole

1,3-benzothiazole (PubChem CID 7222) has the molecular formula C7H5NS and a molecular weight of 135.19 g/mol. Its IUPAC name is 1,3-benzothiazole.

Molecular Properties

Compound Name1,3-benzothiazole
PubChem CID7222
Molecular FormulaC7H5NS
Molecular Weight135.19 g/mol
Exact Mass135.01
IUPAC Name1,3-benzothiazole
SMILESc1ccc2scnc2c1
InChIInChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChIKeyIOJUPLGTWVMSFF-UHFFFAOYSA-N
XLogP2.30
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.19
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Accelerator DM
CID 8447
2-(Thiocyanomethylthio)benzothiazole
CID 30692
Accelerator CZ
CID 7232
Sodium 2-mercaptobenzothiazole
CID 3714831
2-(Methylthio)benzothiazole
CID 11989
N-(1,1-Dimethylethyl)-2-benzothiazolesulfenamide
CID 7230
2-Methylbenzothiazole
CID 8446
Benzo(d)thiazol-2-amine
CID 8706
2-Benzothiazolyl diethyldithiocarbamate
CID 7229
N,N-dicyclohexyl-2-benzothiazolesulfenamide
CID 21080
2-(2-Benzothiazolylthio)acetic acid
CID 80525
N,N-Diisopropyl-2-benzothiazolesulfenamide
CID 7228

Frequently Asked Questions

What is the IUPAC name of 1,3-benzothiazole?
The IUPAC name of 1,3-benzothiazole (CID 7222) is 1,3-benzothiazole.
What is the SMILES notation for 1,3-benzothiazole?
The canonical SMILES for 1,3-benzothiazole is c1ccc2scnc2c1.
What is the InChIKey of 1,3-benzothiazole?
The InChIKey is IOJUPLGTWVMSFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H.
What are the key properties of 1,3-benzothiazole?
1,3-benzothiazole has a molecular weight of 135.19 g/mol, XLogP of 2.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzothiazole is sourced from PubChem (CID 7222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).