7-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonitrile

C23H18N4O4S — CID 69458479

IUPAC7-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonitrile
SMILESCOc1cc(COc2ncc3c(n2)C3(C#N)c2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C23H18N4O4S/c1-28-16-8-13(9-17(29-2)19(16)30-3)11-31-22-25-10-14-20(27-22)23(14,12-24)21-26-15-6-4-5-7-18(15)32-21/h4-10H,11H2,1-3H3
InChIKeyZLGJHRLBJLLESR-UHFFFAOYSA-N
MW446.49 g/mol
LogP3.86
Rot. Bonds7

About 7-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonitrile

7-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonitrile (PubChem CID 69458479) has the molecular formula C23H18N4O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is 7-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonitrile.

Molecular Properties

Compound Name7-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonitrile
PubChem CID69458479
Molecular FormulaC23H18N4O4S
Molecular Weight446.49 g/mol
Exact Mass446.10
IUPAC Name7-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonitrile
SMILESCOc1cc(COc2ncc3c(n2)C3(C#N)c2nc3ccccc3s2)cc(OC)c1OC
InChIInChI=1S/C23H18N4O4S/c1-28-16-8-13(9-17(29-2)19(16)30-3)11-31-22-25-10-14-20(27-22)23(14,12-24)21-26-15-6-4-5-7-18(15)32-21/h4-10H,11H2,1-3H3
InChIKeyZLGJHRLBJLLESR-UHFFFAOYSA-N
XLogP3.86
TPSA99.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonitrile?
The IUPAC name of 7-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonitrile (CID 69458479) is 7-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonitrile.
What is the SMILES notation for 7-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonitrile?
The canonical SMILES for 7-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonitrile is COc1cc(COc2ncc3c(n2)C3(C#N)c2nc3ccccc3s2)cc(OC)c1OC.
What is the InChIKey of 7-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonitrile?
The InChIKey is ZLGJHRLBJLLESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O4S/c1-28-16-8-13(9-17(29-2)19(16)30-3)11-31-22-25-10-14-20(27-22)23(14,12-24)21-26-15-6-4-5-7-18(15)32-21/h4-10H,11H2,1-3H3.
What are the key properties of 7-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonitrile?
7-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonitrile has a molecular weight of 446.49 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzothiazol-2-yl)-3-[(3,4,5-trimethoxyphenyl)methoxy]-2,4-diazabicyclo[4.1.0]hepta-1,3,5-triene-7-carbonitrile is sourced from PubChem (CID 69458479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).