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

C26H21ClN2O2S — CID 23855954

IUPAC1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine
SMILESCOc1ccc2c(c1)CCc1sc(N=Cc3ccc(OCc4ccccc4Cl)cc3)nc1-2
InChIInChI=1S/C26H21ClN2O2S/c1-30-21-11-12-22-18(14-21)8-13-24-25(22)29-26(32-24)28-15-17-6-9-20(10-7-17)31-16-19-4-2-3-5-23(19)27/h2-7,9-12,14-15H,8,13,16H2,1H3
InChIKeyQMDKRDQDCTVSDU-UHFFFAOYSA-N
MW460.99 g/mol
LogP6.90
Rot. Bonds6

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

1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine (PubChem CID 23855954) has the molecular formula C26H21ClN2O2S and a molecular weight of 460.99 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine
PubChem CID23855954
Molecular FormulaC26H21ClN2O2S
Molecular Weight460.99 g/mol
Exact Mass460.10
IUPAC Name1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine
SMILESCOc1ccc2c(c1)CCc1sc(N=Cc3ccc(OCc4ccccc4Cl)cc3)nc1-2
InChIInChI=1S/C26H21ClN2O2S/c1-30-21-11-12-22-18(14-21)8-13-24-25(22)29-26(32-24)28-15-17-6-9-20(10-7-17)31-16-19-4-2-3-5-23(19)27/h2-7,9-12,14-15H,8,13,16H2,1H3
InChIKeyQMDKRDQDCTVSDU-UHFFFAOYSA-N
XLogP6.90
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.99
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine?
The IUPAC name of 1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine (CID 23855954) is 1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine is COc1ccc2c(c1)CCc1sc(N=Cc3ccc(OCc4ccccc4Cl)cc3)nc1-2.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine?
The InChIKey is QMDKRDQDCTVSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O2S/c1-30-21-11-12-22-18(14-21)8-13-24-25(22)29-26(32-24)28-15-17-6-9-20(10-7-17)31-16-19-4-2-3-5-23(19)27/h2-7,9-12,14-15H,8,13,16H2,1H3.
What are the key properties of 1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine?
1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine has a molecular weight of 460.99 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine is sourced from PubChem (CID 23855954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).