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

C20H18N2OS2 — CID 8670021

IUPACN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide
SMILESCCSc1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1
InChIInChI=1S/C20H18N2OS2/c1-2-24-15-10-7-14(8-11-15)19(23)22-20-21-18-16-6-4-3-5-13(16)9-12-17(18)25-20/h3-8,10-11H,2,9,12H2,1H3,(H,21,22,23)
InChIKeyLPICGPKVBPDTPP-UHFFFAOYSA-N
MW366.51 g/mol
LogP5.27
Rot. Bonds4

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

N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide (PubChem CID 8670021) has the molecular formula C20H18N2OS2 and a molecular weight of 366.51 g/mol. Its IUPAC name is N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide
PubChem CID8670021
Molecular FormulaC20H18N2OS2
Molecular Weight366.51 g/mol
Exact Mass366.09
IUPAC NameN-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide
SMILESCCSc1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1
InChIInChI=1S/C20H18N2OS2/c1-2-24-15-10-7-14(8-11-15)19(23)22-20-21-18-16-6-4-3-5-13(16)9-12-17(18)25-20/h3-8,10-11H,2,9,12H2,1H3,(H,21,22,23)
InChIKeyLPICGPKVBPDTPP-UHFFFAOYSA-N
XLogP5.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide?
The IUPAC name of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide (CID 8670021) is N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide.
What is the SMILES notation for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide?
The canonical SMILES for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide is CCSc1ccc(C(=O)Nc2nc3c(s2)CCc2ccccc2-3)cc1.
What is the InChIKey of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide?
The InChIKey is LPICGPKVBPDTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2OS2/c1-2-24-15-10-7-14(8-11-15)19(23)22-20-21-18-16-6-4-3-5-13(16)9-12-17(18)25-20/h3-8,10-11H,2,9,12H2,1H3,(H,21,22,23).
What are the key properties of N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide?
N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide has a molecular weight of 366.51 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-ethylsulfanylbenzamide is sourced from PubChem (CID 8670021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).