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

C20H18N2O2S — CID 4107573

IUPACN-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-methylbenzamide
SMILESCOc1ccc2c(c1)-c1nc(NC(=O)c3ccccc3C)sc1CC2
InChIInChI=1S/C20H18N2O2S/c1-12-5-3-4-6-15(12)19(23)22-20-21-18-16-11-14(24-2)9-7-13(16)8-10-17(18)25-20/h3-7,9,11H,8,10H2,1-2H3,(H,21,22,23)
InChIKeyXGGIPJSBKDDVCG-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.48
Rot. Bonds3

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

N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-methylbenzamide (PubChem CID 4107573) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-methylbenzamide.

Molecular Properties

Compound NameN-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-methylbenzamide
PubChem CID4107573
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC NameN-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-methylbenzamide
SMILESCOc1ccc2c(c1)-c1nc(NC(=O)c3ccccc3C)sc1CC2
InChIInChI=1S/C20H18N2O2S/c1-12-5-3-4-6-15(12)19(23)22-20-21-18-16-11-14(24-2)9-7-13(16)8-10-17(18)25-20/h3-7,9,11H,8,10H2,1-2H3,(H,21,22,23)
InChIKeyXGGIPJSBKDDVCG-UHFFFAOYSA-N
XLogP4.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-methylbenzamide?
The IUPAC name of N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-methylbenzamide (CID 4107573) is N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-methylbenzamide.
What is the SMILES notation for N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-methylbenzamide?
The canonical SMILES for N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-methylbenzamide is COc1ccc2c(c1)-c1nc(NC(=O)c3ccccc3C)sc1CC2.
What is the InChIKey of N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-methylbenzamide?
The InChIKey is XGGIPJSBKDDVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-12-5-3-4-6-15(12)19(23)22-20-21-18-16-11-14(24-2)9-7-13(16)8-10-17(18)25-20/h3-7,9,11H,8,10H2,1-2H3,(H,21,22,23).
What are the key properties of N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-methylbenzamide?
N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-methylbenzamide has a molecular weight of 350.44 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-2-methylbenzamide is sourced from PubChem (CID 4107573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).