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

C20H17ClN2O2S — CID 23904578

IUPAC1-(4-chloro-3-methoxyphenyl)-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine
SMILESCOc1ccc2c(c1)CCc1sc(N=Cc3ccc(Cl)c(OC)c3)nc1-2
InChIInChI=1S/C20H17ClN2O2S/c1-24-14-5-6-15-13(10-14)4-8-18-19(15)23-20(26-18)22-11-12-3-7-16(21)17(9-12)25-2/h3,5-7,9-11H,4,8H2,1-2H3
InChIKeyJWCYUTKBMHTOIG-UHFFFAOYSA-N
MW384.89 g/mol
LogP5.33
Rot. Bonds4

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

1-(4-chloro-3-methoxyphenyl)-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine (PubChem CID 23904578) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine
PubChem CID23904578
Molecular FormulaC20H17ClN2O2S
Molecular Weight384.89 g/mol
Exact Mass384.07
IUPAC Name1-(4-chloro-3-methoxyphenyl)-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine
SMILESCOc1ccc2c(c1)CCc1sc(N=Cc3ccc(Cl)c(OC)c3)nc1-2
InChIInChI=1S/C20H17ClN2O2S/c1-24-14-5-6-15-13(10-14)4-8-18-19(15)23-20(26-18)22-11-12-3-7-16(21)17(9-12)25-2/h3,5-7,9-11H,4,8H2,1-2H3
InChIKeyJWCYUTKBMHTOIG-UHFFFAOYSA-N
XLogP5.33
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.89
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol
CID 135670479
1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine
CID 23855954
N-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-(4-methoxyphenyl)methanimine
CID 126050200
2-methoxy-6-[(E)-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol
CID 135578290
(E)-1-(3-bromo-4-methoxyphenyl)-N-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)methanimine
CID 46741674
N-hydroxy-N'-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimidamide
CID 6409661
4-[(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)iminomethyl]phenol
CID 137170332
N-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-phenylmethanimine
CID 126053450
1-(2-chlorophenyl)-N-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)methanimine
CID 126054141
2-methoxy-6-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol
CID 1130025
2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol
CID 754846
N-hydroxy-N'-(6-methoxy-4H-indeno[1,2-d][1,3]thiazol-2-yl)methanimidamide
CID 71595813

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methoxyphenyl)-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine (CID 23904578) is 1-(4-chloro-3-methoxyphenyl)-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine is COc1ccc2c(c1)CCc1sc(N=Cc3ccc(Cl)c(OC)c3)nc1-2.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine?
The InChIKey is JWCYUTKBMHTOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c1-24-14-5-6-15-13(10-14)4-8-18-19(15)23-20(26-18)22-11-12-3-7-16(21)17(9-12)25-2/h3,5-7,9-11H,4,8H2,1-2H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine?
1-(4-chloro-3-methoxyphenyl)-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine has a molecular weight of 384.89 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-N-(7-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)methanimine is sourced from PubChem (CID 23904578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).