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

C24H18N2O4S — CID 1301908

IUPAC4,5-dimethoxy-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(c1ccc(-c3nc4ccc(C)cc4s3)cc1)C2=O
InChIInChI=1S/C24H18N2O4S/c1-13-4-10-17-19(12-13)31-22(25-17)14-5-7-15(8-6-14)26-23(27)16-9-11-18(29-2)21(30-3)20(16)24(26)28/h4-12H,1-3H3
InChIKeyQPNYECNXAAFZLB-UHFFFAOYSA-N
MW430.49 g/mol
LogP5.09
Rot. Bonds4

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

4,5-dimethoxy-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione (PubChem CID 1301908) has the molecular formula C24H18N2O4S and a molecular weight of 430.49 g/mol. Its IUPAC name is 4,5-dimethoxy-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5-dimethoxy-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione
PubChem CID1301908
Molecular FormulaC24H18N2O4S
Molecular Weight430.49 g/mol
Exact Mass430.10
IUPAC Name4,5-dimethoxy-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione
SMILESCOc1ccc2c(c1OC)C(=O)N(c1ccc(-c3nc4ccc(C)cc4s3)cc1)C2=O
InChIInChI=1S/C24H18N2O4S/c1-13-4-10-17-19(12-13)31-22(25-17)14-5-7-15(8-6-14)26-23(27)16-9-11-18(29-2)21(30-3)20(16)24(26)28/h4-12H,1-3H3
InChIKeyQPNYECNXAAFZLB-UHFFFAOYSA-N
XLogP5.09
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.49
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethoxy-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 4,5-dimethoxy-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione (CID 1301908) is 4,5-dimethoxy-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4,5-dimethoxy-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 4,5-dimethoxy-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione is COc1ccc2c(c1OC)C(=O)N(c1ccc(-c3nc4ccc(C)cc4s3)cc1)C2=O.
What is the InChIKey of 4,5-dimethoxy-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione?
The InChIKey is QPNYECNXAAFZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O4S/c1-13-4-10-17-19(12-13)31-22(25-17)14-5-7-15(8-6-14)26-23(27)16-9-11-18(29-2)21(30-3)20(16)24(26)28/h4-12H,1-3H3.
What are the key properties of 4,5-dimethoxy-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione?
4,5-dimethoxy-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione has a molecular weight of 430.49 g/mol, XLogP of 5.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethoxy-2-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 1301908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).