3-(benzotriazol-1-yl)-2-[2-(2-methylphenyl)sulfanylethyl]-3H-isoindol-1-one

C23H20N4OS — CID 3847327

IUPAC3-(benzotriazol-1-yl)-2-[2-(2-methylphenyl)sulfanylethyl]-3H-isoindol-1-one
SMILESCc1ccccc1SCCN1C(=O)c2ccccc2C1n1nnc2ccccc21
InChIInChI=1S/C23H20N4OS/c1-16-8-2-7-13-21(16)29-15-14-26-22(17-9-3-4-10-18(17)23(26)28)27-20-12-6-5-11-19(20)24-25-27/h2-13,22H,14-15H2,1H3
InChIKeySRLGSGXAXSGJHX-UHFFFAOYSA-N
MW400.51 g/mol
LogP4.53
Rot. Bonds5

About 3-(benzotriazol-1-yl)-2-[2-(2-methylphenyl)sulfanylethyl]-3H-isoindol-1-one

3-(benzotriazol-1-yl)-2-[2-(2-methylphenyl)sulfanylethyl]-3H-isoindol-1-one (PubChem CID 3847327) has the molecular formula C23H20N4OS and a molecular weight of 400.51 g/mol. Its IUPAC name is 3-(benzotriazol-1-yl)-2-[2-(2-methylphenyl)sulfanylethyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(benzotriazol-1-yl)-2-[2-(2-methylphenyl)sulfanylethyl]-3H-isoindol-1-one
PubChem CID3847327
Molecular FormulaC23H20N4OS
Molecular Weight400.51 g/mol
Exact Mass400.14
IUPAC Name3-(benzotriazol-1-yl)-2-[2-(2-methylphenyl)sulfanylethyl]-3H-isoindol-1-one
SMILESCc1ccccc1SCCN1C(=O)c2ccccc2C1n1nnc2ccccc21
InChIInChI=1S/C23H20N4OS/c1-16-8-2-7-13-21(16)29-15-14-26-22(17-9-3-4-10-18(17)23(26)28)27-20-12-6-5-11-19(20)24-25-27/h2-13,22H,14-15H2,1H3
InChIKeySRLGSGXAXSGJHX-UHFFFAOYSA-N
XLogP4.53
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one
CID 102207544
5-(benzotriazol-1-yl)-1-[2-(4-chlorophenyl)sulfanylethyl]pyrrolidin-2-one
CID 4552785
3-phenyl-2-(2-phenylsulfanylethyl)-3H-isoindol-1-one
CID 86095463
ethyl 1-amino-4-(benzotriazol-1-yl)-3-(trifluoromethyl)-3,4-dihydronaphthalene-2-carboxylate
CID 3746019
N-(benzotriazol-1-ylmethyl)-3-oxo-2-[(2-phenylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 87568381
2-(benzotriazol-1-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 3771759
1-(2-methylsulfanylethyl)benzotriazole
CID 131018915
3-[(6aR)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]propanoic acid
CID 42507417
2-[2-[[5-(2-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethyl]isoindole-1,3-dione
CID 3485548
1-[2-(2,6-dimethylphenoxy)ethyl]benzotriazole
CID 6490953
1-(cyclopenta-2,4-dien-1-ylmethyl)benzotriazole
CID 24884001
1-(1,2-diphenylethyl)benzotriazole
CID 3713183

Frequently Asked Questions

What is the IUPAC name of 3-(benzotriazol-1-yl)-2-[2-(2-methylphenyl)sulfanylethyl]-3H-isoindol-1-one?
The IUPAC name of 3-(benzotriazol-1-yl)-2-[2-(2-methylphenyl)sulfanylethyl]-3H-isoindol-1-one (CID 3847327) is 3-(benzotriazol-1-yl)-2-[2-(2-methylphenyl)sulfanylethyl]-3H-isoindol-1-one.
What is the SMILES notation for 3-(benzotriazol-1-yl)-2-[2-(2-methylphenyl)sulfanylethyl]-3H-isoindol-1-one?
The canonical SMILES for 3-(benzotriazol-1-yl)-2-[2-(2-methylphenyl)sulfanylethyl]-3H-isoindol-1-one is Cc1ccccc1SCCN1C(=O)c2ccccc2C1n1nnc2ccccc21.
What is the InChIKey of 3-(benzotriazol-1-yl)-2-[2-(2-methylphenyl)sulfanylethyl]-3H-isoindol-1-one?
The InChIKey is SRLGSGXAXSGJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4OS/c1-16-8-2-7-13-21(16)29-15-14-26-22(17-9-3-4-10-18(17)23(26)28)27-20-12-6-5-11-19(20)24-25-27/h2-13,22H,14-15H2,1H3.
What are the key properties of 3-(benzotriazol-1-yl)-2-[2-(2-methylphenyl)sulfanylethyl]-3H-isoindol-1-one?
3-(benzotriazol-1-yl)-2-[2-(2-methylphenyl)sulfanylethyl]-3H-isoindol-1-one has a molecular weight of 400.51 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzotriazol-1-yl)-2-[2-(2-methylphenyl)sulfanylethyl]-3H-isoindol-1-one is sourced from PubChem (CID 3847327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).