1-(1,3-benzothiazol-5-yl)propan-2-one

C10H9NOS — CID 82491023

IUPAC1-(1,3-benzothiazol-5-yl)propan-2-one
SMILESCC(=O)Cc1ccc2scnc2c1
InChIInChI=1S/C10H9NOS/c1-7(12)4-8-2-3-10-9(5-8)11-6-13-10/h2-3,5-6H,4H2,1H3
InChIKeyDOXDKHQEKXFSCM-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.43
Rot. Bonds2

About 1-(1,3-benzothiazol-5-yl)propan-2-one

1-(1,3-benzothiazol-5-yl)propan-2-one (PubChem CID 82491023) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-5-yl)propan-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-5-yl)propan-2-one
PubChem CID82491023
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name1-(1,3-benzothiazol-5-yl)propan-2-one
SMILESCC(=O)Cc1ccc2scnc2c1
InChIInChI=1S/C10H9NOS/c1-7(12)4-8-2-3-10-9(5-8)11-6-13-10/h2-3,5-6H,4H2,1H3
InChIKeyDOXDKHQEKXFSCM-UHFFFAOYSA-N
XLogP2.43
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-5-yl)propan-2-one?
The IUPAC name of 1-(1,3-benzothiazol-5-yl)propan-2-one (CID 82491023) is 1-(1,3-benzothiazol-5-yl)propan-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-5-yl)propan-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-5-yl)propan-2-one is CC(=O)Cc1ccc2scnc2c1.
What is the InChIKey of 1-(1,3-benzothiazol-5-yl)propan-2-one?
The InChIKey is DOXDKHQEKXFSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-7(12)4-8-2-3-10-9(5-8)11-6-13-10/h2-3,5-6H,4H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-5-yl)propan-2-one?
1-(1,3-benzothiazol-5-yl)propan-2-one has a molecular weight of 191.25 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-5-yl)propan-2-one is sourced from PubChem (CID 82491023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).