6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one

C15H11NO2S — CID 10015904

IUPAC6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one
SMILESCc1ccc(C(=O)c2ccc3[nH]c(=O)sc3c2)cc1
InChIInChI=1S/C15H11NO2S/c1-9-2-4-10(5-3-9)14(17)11-6-7-12-13(8-11)19-15(18)16-12/h2-8H,1H3,(H,16,18)
InChIKeyFTYGHUKPFYOBRR-UHFFFAOYSA-N
MW269.32 g/mol
LogP3.13
Rot. Bonds2

About 6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one

6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one (PubChem CID 10015904) has the molecular formula C15H11NO2S and a molecular weight of 269.32 g/mol. Its IUPAC name is 6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one.

Molecular Properties

Compound Name6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one
PubChem CID10015904
Molecular FormulaC15H11NO2S
Molecular Weight269.32 g/mol
Exact Mass269.05
IUPAC Name6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one
SMILESCc1ccc(C(=O)c2ccc3[nH]c(=O)sc3c2)cc1
InChIInChI=1S/C15H11NO2S/c1-9-2-4-10(5-3-9)14(17)11-6-7-12-13(8-11)19-15(18)16-12/h2-8H,1H3,(H,16,18)
InChIKeyFTYGHUKPFYOBRR-UHFFFAOYSA-N
XLogP3.13
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2(3H)-Benzothiazolone, 6-(1-oxopropyl)-3-[3-(1-piperidinyl)propyl]-
CID 10382125
(Z)-N-(4-((3-oxobenzo[b]thiophen-2(3H)-ylidene)methyl)phenyl)acetamide
CID 786578
6-Benzoylbenzothiazolin-2-one
CID 131583
5-[2-(4-Methylphenyl)sulfanylethanoyl]-1,3-Dihydroindol-2-One
CID 137349604
3-(2-Piperidin-1-yl-ethyl)-6-propionyl-3H-benzothiazol-2-one
CID 473073
N-[4-[(E)-(3-oxo-1-benzothiophen-2-ylidene)methyl]phenyl]acetamide
CID 1897641
3-(2-Dimethylamino-ethyl)-6-pentanoyl-3H-benzothiazol-2-one
CID 10614630
3,6-Dipropionyl-3H-benzothiazol-2-one
CID 10635279
6-Benzoyl-3-(2-pyrrolidin-1-yl-ethyl)-3H-benzothiazol-2-one
CID 11792320
3-[4-(Azepan-1-yl)butyl]-6-propanoyl-1,3-benzothiazol-2-one
CID 71817845
3-[5-(Azepan-1-yl)pentyl]-6-propanoyl-1,3-benzothiazol-2-one
CID 71817846
3-[4-(Azepan-1-yl)butyl]-6-butanoyl-1,3-benzothiazol-2-one
CID 71817994

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one?
The IUPAC name of 6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one (CID 10015904) is 6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one.
What is the SMILES notation for 6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one?
The canonical SMILES for 6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one is Cc1ccc(C(=O)c2ccc3[nH]c(=O)sc3c2)cc1.
What is the InChIKey of 6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one?
The InChIKey is FTYGHUKPFYOBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2S/c1-9-2-4-10(5-3-9)14(17)11-6-7-12-13(8-11)19-15(18)16-12/h2-8H,1H3,(H,16,18).
What are the key properties of 6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one?
6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one has a molecular weight of 269.32 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylbenzoyl)-3H-1,3-benzothiazol-2-one is sourced from PubChem (CID 10015904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).