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

C14H12N2OS — CID 24693523

IUPAC2-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetonitrile
SMILESCOc1ccc2c(c1)CCc1sc(CC#N)nc1-2
InChIInChI=1S/C14H12N2OS/c1-17-10-3-4-11-9(8-10)2-5-12-14(11)16-13(18-12)6-7-15/h3-4,8H,2,5-6H2,1H3
InChIKeyFKKDEKQWMFLIOT-UHFFFAOYSA-N
MW256.33 g/mol
LogP2.98
Rot. Bonds2

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

2-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetonitrile (PubChem CID 24693523) has the molecular formula C14H12N2OS and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetonitrile
PubChem CID24693523
Molecular FormulaC14H12N2OS
Molecular Weight256.33 g/mol
Exact Mass256.07
IUPAC Name2-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetonitrile
SMILESCOc1ccc2c(c1)CCc1sc(CC#N)nc1-2
InChIInChI=1S/C14H12N2OS/c1-17-10-3-4-11-9(8-10)2-5-12-14(11)16-13(18-12)6-7-15/h3-4,8H,2,5-6H2,1H3
InChIKeyFKKDEKQWMFLIOT-UHFFFAOYSA-N
XLogP2.98
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetonitrile?
The IUPAC name of 2-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetonitrile (CID 24693523) is 2-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetonitrile.
What is the SMILES notation for 2-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetonitrile?
The canonical SMILES for 2-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetonitrile is COc1ccc2c(c1)CCc1sc(CC#N)nc1-2.
What is the InChIKey of 2-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetonitrile?
The InChIKey is FKKDEKQWMFLIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2OS/c1-17-10-3-4-11-9(8-10)2-5-12-14(11)16-13(18-12)6-7-15/h3-4,8H,2,5-6H2,1H3.
What are the key properties of 2-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetonitrile?
2-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetonitrile has a molecular weight of 256.33 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)acetonitrile is sourced from PubChem (CID 24693523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).