3-(1,3-benzothiazol-2-yl)-5-benzylsulfonyl-1,3-dihydroindol-2-one

C22H16N2O3S2 — CID 11633144

IUPAC3-(1,3-benzothiazol-2-yl)-5-benzylsulfonyl-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(S(=O)(=O)Cc3ccccc3)cc2C1c1nc2ccccc2s1
InChIInChI=1S/C22H16N2O3S2/c25-21-20(22-24-18-8-4-5-9-19(18)28-22)16-12-15(10-11-17(16)23-21)29(26,27)13-14-6-2-1-3-7-14/h1-12,20H,13H2,(H,23,25)
InChIKeyWKOZFVGWYYHEQB-UHFFFAOYSA-N
MW420.52 g/mol
LogP4.35
Rot. Bonds4

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

3-(1,3-benzothiazol-2-yl)-5-benzylsulfonyl-1,3-dihydroindol-2-one (PubChem CID 11633144) has the molecular formula C22H16N2O3S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-5-benzylsulfonyl-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-5-benzylsulfonyl-1,3-dihydroindol-2-one
PubChem CID11633144
Molecular FormulaC22H16N2O3S2
Molecular Weight420.52 g/mol
Exact Mass420.06
IUPAC Name3-(1,3-benzothiazol-2-yl)-5-benzylsulfonyl-1,3-dihydroindol-2-one
SMILESO=C1Nc2ccc(S(=O)(=O)Cc3ccccc3)cc2C1c1nc2ccccc2s1
InChIInChI=1S/C22H16N2O3S2/c25-21-20(22-24-18-8-4-5-9-19(18)28-22)16-12-15(10-11-17(16)23-21)29(26,27)13-14-6-2-1-3-7-14/h1-12,20H,13H2,(H,23,25)
InChIKeyWKOZFVGWYYHEQB-UHFFFAOYSA-N
XLogP4.35
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-2-oxo-1,3-dihydroindol-5-yl]-1-phenylmethanesulfonamide
CID 11611825
3-(1H-benzimidazol-2-yl)-5-methylsulfonyl-1,3-dihydroindol-2-one
CID 11667021
3-(1,3-benzothiazol-2-ylmethylsulfonyl)aniline
CID 104632556
3-benzylsulfonyl-2H-indazole
CID 67466166
6-(benzenesulfonylmethyl)-1,3-benzothiazol-2-amine
CID 20983952
2-(1,3-benzothiazol-2-yl)cyclopenta[a]naphthalene-1,3-dione
CID 3124710
N-[(Z)-[(4S)-4-(1,3-benzothiazol-2-yl)-2,5,6-trioxopiperidin-3-ylidene]amino]-4-methylbenzenesulfonamide
CID 92524971
2-[(3-nitrophenyl)methylsulfonyl]-1,3-benzothiazole
CID 19043012
3-quinolin-2-yl-1,3-dihydroindol-2-one
CID 58723455
7-benzylsulfonyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 20961627
(3R)-3-methyl-2-oxo-N-(2-phenylethyl)-1,3-dihydroindole-5-sulfonamide
CID 9186065
1,3-benzothiazol-2-ylmethyl 2-(benzylsulfonylamino)acetate
CID 31706891

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-5-benzylsulfonyl-1,3-dihydroindol-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-5-benzylsulfonyl-1,3-dihydroindol-2-one (CID 11633144) is 3-(1,3-benzothiazol-2-yl)-5-benzylsulfonyl-1,3-dihydroindol-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-5-benzylsulfonyl-1,3-dihydroindol-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-5-benzylsulfonyl-1,3-dihydroindol-2-one is O=C1Nc2ccc(S(=O)(=O)Cc3ccccc3)cc2C1c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-5-benzylsulfonyl-1,3-dihydroindol-2-one?
The InChIKey is WKOZFVGWYYHEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O3S2/c25-21-20(22-24-18-8-4-5-9-19(18)28-22)16-12-15(10-11-17(16)23-21)29(26,27)13-14-6-2-1-3-7-14/h1-12,20H,13H2,(H,23,25).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-5-benzylsulfonyl-1,3-dihydroindol-2-one?
3-(1,3-benzothiazol-2-yl)-5-benzylsulfonyl-1,3-dihydroindol-2-one has a molecular weight of 420.52 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-5-benzylsulfonyl-1,3-dihydroindol-2-one is sourced from PubChem (CID 11633144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).