3-(4-methylbenzoyl)-1,3-benzothiazol-2-one

C15H11NO2S — CID 14449193

IUPAC3-(4-methylbenzoyl)-1,3-benzothiazol-2-one
SMILESCc1ccc(C(=O)n2c(=O)sc3ccccc32)cc1
InChIInChI=1S/C15H11NO2S/c1-10-6-8-11(9-7-10)14(17)16-12-4-2-3-5-13(12)19-15(16)18/h2-9H,1H3
InChIKeyNKSNAKGURSPZND-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.06
Rot. Bonds1

About 3-(4-methylbenzoyl)-1,3-benzothiazol-2-one

3-(4-methylbenzoyl)-1,3-benzothiazol-2-one (PubChem CID 14449193) has the molecular formula C15H11NO2S and a molecular weight of 269.33 g/mol. Its IUPAC name is 3-(4-methylbenzoyl)-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name3-(4-methylbenzoyl)-1,3-benzothiazol-2-one
PubChem CID14449193
Molecular FormulaC15H11NO2S
Molecular Weight269.33 g/mol
Exact Mass269.05
IUPAC Name3-(4-methylbenzoyl)-1,3-benzothiazol-2-one
SMILESCc1ccc(C(=O)n2c(=O)sc3ccccc32)cc1
InChIInChI=1S/C15H11NO2S/c1-10-6-8-11(9-7-10)14(17)16-12-4-2-3-5-13(12)19-15(16)18/h2-9H,1H3
InChIKeyNKSNAKGURSPZND-UHFFFAOYSA-N
XLogP3.06
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylbenzoyl)-1,3-benzothiazol-2-one?
The IUPAC name of 3-(4-methylbenzoyl)-1,3-benzothiazol-2-one (CID 14449193) is 3-(4-methylbenzoyl)-1,3-benzothiazol-2-one.
What is the SMILES notation for 3-(4-methylbenzoyl)-1,3-benzothiazol-2-one?
The canonical SMILES for 3-(4-methylbenzoyl)-1,3-benzothiazol-2-one is Cc1ccc(C(=O)n2c(=O)sc3ccccc32)cc1.
What is the InChIKey of 3-(4-methylbenzoyl)-1,3-benzothiazol-2-one?
The InChIKey is NKSNAKGURSPZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c1-10-6-8-11(9-7-10)14(17)16-12-4-2-3-5-13(12)19-15(16)18/h2-9H,1H3.
What are the key properties of 3-(4-methylbenzoyl)-1,3-benzothiazol-2-one?
3-(4-methylbenzoyl)-1,3-benzothiazol-2-one has a molecular weight of 269.33 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylbenzoyl)-1,3-benzothiazol-2-one is sourced from PubChem (CID 14449193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).