3,4,5-trimethoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide

C22H22N2O5S — CID 1078705

IUPAC3,4,5-trimethoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
SMILESCOc1ccc2c(c1)-c1nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)sc1CC2
InChIInChI=1S/C22H22N2O5S/c1-26-14-7-5-12-6-8-18-19(15(12)11-14)23-22(30-18)24-21(25)13-9-16(27-2)20(29-4)17(10-13)28-3/h5,7,9-11H,6,8H2,1-4H3,(H,23,24,25)
InChIKeySCGCOIWVOPDKHE-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.20
Rot. Bonds6

About 3,4,5-trimethoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide

3,4,5-trimethoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide (PubChem CID 1078705) has the molecular formula C22H22N2O5S and a molecular weight of 426.49 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
PubChem CID1078705
Molecular FormulaC22H22N2O5S
Molecular Weight426.49 g/mol
Exact Mass426.12
IUPAC Name3,4,5-trimethoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide
SMILESCOc1ccc2c(c1)-c1nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)sc1CC2
InChIInChI=1S/C22H22N2O5S/c1-26-14-7-5-12-6-8-18-19(15(12)11-14)23-22(30-18)24-21(25)13-9-16(27-2)20(29-4)17(10-13)28-3/h5,7,9-11H,6,8H2,1-4H3,(H,23,24,25)
InChIKeySCGCOIWVOPDKHE-UHFFFAOYSA-N
XLogP4.20
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide (CID 1078705) is 3,4,5-trimethoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide is COc1ccc2c(c1)-c1nc(NC(=O)c3cc(OC)c(OC)c(OC)c3)sc1CC2.
What is the InChIKey of 3,4,5-trimethoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?
The InChIKey is SCGCOIWVOPDKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5S/c1-26-14-7-5-12-6-8-18-19(15(12)11-14)23-22(30-18)24-21(25)13-9-16(27-2)20(29-4)17(10-13)28-3/h5,7,9-11H,6,8H2,1-4H3,(H,23,24,25).
What are the key properties of 3,4,5-trimethoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide?
3,4,5-trimethoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide has a molecular weight of 426.49 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzamide is sourced from PubChem (CID 1078705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).