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

C23H18N2O2S — CID 1130023

IUPAC1-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]naphthalen-2-ol
SMILESCOc1ccc2c(c1)-c1nc(N=Cc3c(O)ccc4ccccc34)sc1CC2
InChIInChI=1S/C23H18N2O2S/c1-27-16-9-6-15-8-11-21-22(18(15)12-16)25-23(28-21)24-13-19-17-5-3-2-4-14(17)7-10-20(19)26/h2-7,9-10,12-13,26H,8,11H2,1H3
InChIKeyOMXLJPJHRBQBCC-UHFFFAOYSA-N
MW386.48 g/mol
LogP5.53
Rot. Bonds3

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

1-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]naphthalen-2-ol (PubChem CID 1130023) has the molecular formula C23H18N2O2S and a molecular weight of 386.48 g/mol. Its IUPAC name is 1-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]naphthalen-2-ol
PubChem CID1130023
Molecular FormulaC23H18N2O2S
Molecular Weight386.48 g/mol
Exact Mass386.11
IUPAC Name1-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]naphthalen-2-ol
SMILESCOc1ccc2c(c1)-c1nc(N=Cc3c(O)ccc4ccccc34)sc1CC2
InChIInChI=1S/C23H18N2O2S/c1-27-16-9-6-15-8-11-21-22(18(15)12-16)25-23(28-21)24-13-19-17-5-3-2-4-14(17)7-10-20(19)26/h2-7,9-10,12-13,26H,8,11H2,1H3
InChIKeyOMXLJPJHRBQBCC-UHFFFAOYSA-N
XLogP5.53
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.48
LogP ≤ 55.53
H-Bond Donors ≤ 51
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-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]naphthalen-2-ol?
The IUPAC name of 1-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]naphthalen-2-ol (CID 1130023) is 1-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]naphthalen-2-ol.
What is the SMILES notation for 1-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]naphthalen-2-ol?
The canonical SMILES for 1-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]naphthalen-2-ol is COc1ccc2c(c1)-c1nc(N=Cc3c(O)ccc4ccccc34)sc1CC2.
What is the InChIKey of 1-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]naphthalen-2-ol?
The InChIKey is OMXLJPJHRBQBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O2S/c1-27-16-9-6-15-8-11-21-22(18(15)12-16)25-23(28-21)24-13-19-17-5-3-2-4-14(17)7-10-20(19)26/h2-7,9-10,12-13,26H,8,11H2,1H3.
What are the key properties of 1-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]naphthalen-2-ol?
1-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]naphthalen-2-ol has a molecular weight of 386.48 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)iminomethyl]naphthalen-2-ol is sourced from PubChem (CID 1130023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).