N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-methylbenzamide

C20H18N2O2S — CID 3553484

IUPACN-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-methylbenzamide
SMILESCOc1ccc2c(c1)CCc1sc(NC(=O)c3ccc(C)cc3)nc1-2
InChIInChI=1S/C20H18N2O2S/c1-12-3-5-13(6-4-12)19(23)22-20-21-18-16-9-8-15(24-2)11-14(16)7-10-17(18)25-20/h3-6,8-9,11H,7,10H2,1-2H3,(H,21,22,23)
InChIKeyBVKHVUZELWXEFK-UHFFFAOYSA-N
MW350.44 g/mol
LogP4.48
Rot. Bonds3

About N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-methylbenzamide

N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-methylbenzamide (PubChem CID 3553484) has the molecular formula C20H18N2O2S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-methylbenzamide
PubChem CID3553484
Molecular FormulaC20H18N2O2S
Molecular Weight350.44 g/mol
Exact Mass350.11
IUPAC NameN-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-methylbenzamide
SMILESCOc1ccc2c(c1)CCc1sc(NC(=O)c3ccc(C)cc3)nc1-2
InChIInChI=1S/C20H18N2O2S/c1-12-3-5-13(6-4-12)19(23)22-20-21-18-16-9-8-15(24-2)11-14(16)7-10-17(18)25-20/h3-6,8-9,11H,7,10H2,1-2H3,(H,21,22,23)
InChIKeyBVKHVUZELWXEFK-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-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-methylbenzamide?
The IUPAC name of N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-methylbenzamide (CID 3553484) is N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-methylbenzamide.
What is the SMILES notation for N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-methylbenzamide?
The canonical SMILES for N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-methylbenzamide is COc1ccc2c(c1)CCc1sc(NC(=O)c3ccc(C)cc3)nc1-2.
What is the InChIKey of N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-methylbenzamide?
The InChIKey is BVKHVUZELWXEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2S/c1-12-3-5-13(6-4-12)19(23)22-20-21-18-16-9-8-15(24-2)11-14(16)7-10-17(18)25-20/h3-6,8-9,11H,7,10H2,1-2H3,(H,21,22,23).
What are the key properties of N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-methylbenzamide?
N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-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-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-methylbenzamide is sourced from PubChem (CID 3553484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).