2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol

C19H16N2O2S — CID 754846

IUPAC2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol
SMILESCOc1ccc2c(c1)-c1nc(N=Cc3ccccc3O)sc1CC2
InChIInChI=1S/C19H16N2O2S/c1-23-14-8-6-12-7-9-17-18(15(12)10-14)21-19(24-17)20-11-13-4-2-3-5-16(13)22/h2-6,8,10-11,22H,7,9H2,1H3
InChIKeyIKIQEDZACVLUJI-UHFFFAOYSA-N
MW336.42 g/mol
LogP4.37
Rot. Bonds3

About 2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol

2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol (PubChem CID 754846) has the molecular formula C19H16N2O2S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol.

Molecular Properties

Compound Name2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol
PubChem CID754846
Molecular FormulaC19H16N2O2S
Molecular Weight336.42 g/mol
Exact Mass336.09
IUPAC Name2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol
SMILESCOc1ccc2c(c1)-c1nc(N=Cc3ccccc3O)sc1CC2
InChIInChI=1S/C19H16N2O2S/c1-23-14-8-6-12-7-9-17-18(15(12)10-14)21-19(24-17)20-11-13-4-2-3-5-16(13)22/h2-6,8,10-11,22H,7,9H2,1H3
InChIKeyIKIQEDZACVLUJI-UHFFFAOYSA-N
XLogP4.37
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol?
The IUPAC name of 2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol (CID 754846) is 2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol.
What is the SMILES notation for 2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol?
The canonical SMILES for 2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol is COc1ccc2c(c1)-c1nc(N=Cc3ccccc3O)sc1CC2.
What is the InChIKey of 2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol?
The InChIKey is IKIQEDZACVLUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2S/c1-23-14-8-6-12-7-9-17-18(15(12)10-14)21-19(24-17)20-11-13-4-2-3-5-16(13)22/h2-6,8,10-11,22H,7,9H2,1H3.
What are the key properties of 2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol?
2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol has a molecular weight of 336.42 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]phenol is sourced from PubChem (CID 754846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).