4,5-dimethoxy-2-(6-methyl-1,3-benzothiazol-2-yl)isoindole-1,3-dione

C18H14N2O4S — CID 4507726

IUPAC4,5-dimethoxy-2-(6-methyl-1,3-benzothiazol-2-yl)isoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(c1nc3ccc(C)cc3s1)C2=O
InChIInChI=1S/C18H14N2O4S/c1-9-4-6-11-13(8-9)25-18(19-11)20-16(21)10-5-7-12(23-2)15(24-3)14(10)17(20)22/h4-8H,1-3H3
InChIKeyMZDSZCHXLVHAIU-UHFFFAOYSA-N
MW354.39 g/mol
LogP3.42
Rot. Bonds3

About 4,5-dimethoxy-2-(6-methyl-1,3-benzothiazol-2-yl)isoindole-1,3-dione

4,5-dimethoxy-2-(6-methyl-1,3-benzothiazol-2-yl)isoindole-1,3-dione (PubChem CID 4507726) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 4,5-dimethoxy-2-(6-methyl-1,3-benzothiazol-2-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4,5-dimethoxy-2-(6-methyl-1,3-benzothiazol-2-yl)isoindole-1,3-dione
PubChem CID4507726
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name4,5-dimethoxy-2-(6-methyl-1,3-benzothiazol-2-yl)isoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(c1nc3ccc(C)cc3s1)C2=O
InChIInChI=1S/C18H14N2O4S/c1-9-4-6-11-13(8-9)25-18(19-11)20-16(21)10-5-7-12(23-2)15(24-3)14(10)17(20)22/h4-8H,1-3H3
InChIKeyMZDSZCHXLVHAIU-UHFFFAOYSA-N
XLogP3.42
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethoxy-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione
CID 1301908
4,5-dimethoxy-2-(2-methylphenyl)isoindole-1,3-dione
CID 832150
6-methyl-N-(2,3,4-trimethoxyphenyl)-1,3-benzothiazol-2-amine
CID 86577101
2-(2,5-dimethylpyrrol-1-yl)-6-methyl-1,3-benzothiazole
CID 774195
2-(1,3-dimethylpyrazol-4-yl)-4,5-dimethoxyisoindole-1,3-dione
CID 19589907
6-methyl-2-(3,4,5-trimethoxyphenyl)-1,3-benzothiazole
CID 50849900
1-[2-(1,3-dioxoisoindol-2-yl)-1,3-benzothiazol-6-yl]-3-(4-methylphenyl)urea
CID 126139632
4,5-dimethoxy-2-pyridin-1-ium-2-ylisoindole-1,3-dione
CID 3449488
(1S,2S,6R,7R)-4-(6-methyl-1,3-benzothiazol-2-yl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 168973697
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy-(4-methylphenyl)methylidene]-1-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-2,3-dione
CID 1189658
2-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dimethoxyisoindole-1,3-dione
CID 1307065
6-methyl-2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3-benzothiazole
CID 162679686

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-(6-methyl-1,3-benzothiazol-2-yl)isoindole-1,3-dione?
The IUPAC name of 4,5-dimethoxy-2-(6-methyl-1,3-benzothiazol-2-yl)isoindole-1,3-dione (CID 4507726) is 4,5-dimethoxy-2-(6-methyl-1,3-benzothiazol-2-yl)isoindole-1,3-dione.
What is the SMILES notation for 4,5-dimethoxy-2-(6-methyl-1,3-benzothiazol-2-yl)isoindole-1,3-dione?
The canonical SMILES for 4,5-dimethoxy-2-(6-methyl-1,3-benzothiazol-2-yl)isoindole-1,3-dione is COc1ccc2c(c1OC)C(=O)N(c1nc3ccc(C)cc3s1)C2=O.
What is the InChIKey of 4,5-dimethoxy-2-(6-methyl-1,3-benzothiazol-2-yl)isoindole-1,3-dione?
The InChIKey is MZDSZCHXLVHAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-9-4-6-11-13(8-9)25-18(19-11)20-16(21)10-5-7-12(23-2)15(24-3)14(10)17(20)22/h4-8H,1-3H3.
What are the key properties of 4,5-dimethoxy-2-(6-methyl-1,3-benzothiazol-2-yl)isoindole-1,3-dione?
4,5-dimethoxy-2-(6-methyl-1,3-benzothiazol-2-yl)isoindole-1,3-dione has a molecular weight of 354.39 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-(6-methyl-1,3-benzothiazol-2-yl)isoindole-1,3-dione is sourced from PubChem (CID 4507726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).