5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione

C20H18N2O2S — CID 1026408

IUPAC5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione
SMILESCC(C)CCN1C(=O)c2ccc(-c3nc4ccccc4s3)cc2C1=O
InChIInChI=1S/C20H18N2O2S/c1-12(2)9-10-22-19(23)14-8-7-13(11-15(14)20(22)24)18-21-16-5-3-4-6-17(16)25-18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyNOTBGPPHISGIIX-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.61
Rot. Bonds4

About 5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione

5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione (PubChem CID 1026408) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is 5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione
PubChem CID1026408
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC Name5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione
SMILESCC(C)CCN1C(=O)c2ccc(-c3nc4ccccc4s3)cc2C1=O
InChIInChI=1S/C20H18N2O2S/c1-12(2)9-10-22-19(23)14-8-7-13(11-15(14)20(22)24)18-21-16-5-3-4-6-17(16)25-18/h3-8,11-12H,9-10H2,1-2H3
InChIKeyNOTBGPPHISGIIX-UHFFFAOYSA-N
XLogP4.61
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

5-(1,3-benzothiazol-2-yl)-2-benzylisoindole-1,3-dione
CID 1026253
N-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 2977032
5-(1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)isoindole-1,3-dione
CID 1294824
5-(1,3-benzothiazol-2-yl)-2-(4-bromophenyl)isoindole-1,3-dione
CID 1026421
[4-(1,3-benzothiazol-2-yl)phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 39964683
2-[4-[4,6-bis[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1,3,5-triazin-2-yl]-3-methylphenyl]-1,3-benzothiazole
CID 139660511
2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
CID 59413419
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 112806736
N-(1,3-benzothiazol-2-yl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30446398
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 17360602

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione?
The IUPAC name of 5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione (CID 1026408) is 5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione.
What is the SMILES notation for 5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione?
The canonical SMILES for 5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione is CC(C)CCN1C(=O)c2ccc(-c3nc4ccccc4s3)cc2C1=O.
What is the InChIKey of 5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione?
The InChIKey is NOTBGPPHISGIIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-12(2)9-10-22-19(23)14-8-7-13(11-15(14)20(22)24)18-21-16-5-3-4-6-17(16)25-18/h3-8,11-12H,9-10H2,1-2H3.
What are the key properties of 5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione?
5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione has a molecular weight of 350.44 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzothiazol-2-yl)-2-(3-methylbutyl)isoindole-1,3-dione is sourced from PubChem (CID 1026408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).