3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine

C20H23N3OS — CID 23968521

IUPAC3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccccc2OC)n1N=CC1CC2C=CC1C2
InChIInChI=1S/C20H23N3OS/c1-3-21-20-23(22-12-16-11-14-8-9-15(16)10-14)18(13-25-20)17-6-4-5-7-19(17)24-2/h4-9,12-16H,3,10-11H2,1-2H3/b21-20-,22-12?
InChIKeyQOLCOXZMGJEVOV-SZEDNGLESA-N
MW353.49 g/mol
LogP4.19
Rot. Bonds5

About 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine

3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine (PubChem CID 23968521) has the molecular formula C20H23N3OS and a molecular weight of 353.49 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine
PubChem CID23968521
Molecular FormulaC20H23N3OS
Molecular Weight353.49 g/mol
Exact Mass353.16
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2ccccc2OC)n1N=CC1CC2C=CC1C2
InChIInChI=1S/C20H23N3OS/c1-3-21-20-23(22-12-16-11-14-8-9-15(16)10-14)18(13-25-20)17-6-4-5-7-19(17)24-2/h4-9,12-16H,3,10-11H2,1-2H3/b21-20-,22-12?
InChIKeyQOLCOXZMGJEVOV-SZEDNGLESA-N
XLogP4.19
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine (CID 23968521) is 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine is CC/N=c1\scc(-c2ccccc2OC)n1N=CC1CC2C=CC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine?
The InChIKey is QOLCOXZMGJEVOV-SZEDNGLESA-N. The full InChI is InChI=1S/C20H23N3OS/c1-3-21-20-23(22-12-16-11-14-8-9-15(16)10-14)18(13-25-20)17-6-4-5-7-19(17)24-2/h4-9,12-16H,3,10-11H2,1-2H3/b21-20-,22-12?.
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine?
3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine has a molecular weight of 353.49 g/mol, XLogP of 4.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23968521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).