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

C21H25N3O2S — CID 4006234

IUPAC3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-ethyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2cc(OC)ccc2OC)n1N=CC1CC2C=CC1C2
InChIInChI=1S/C21H25N3O2S/c1-4-22-21-24(23-12-16-10-14-5-6-15(16)9-14)19(13-27-21)18-11-17(25-2)7-8-20(18)26-3/h5-8,11-16H,4,9-10H2,1-3H3/b22-21-,23-12?
InChIKeyBWYUFBYFMSKENV-XTWJKVAUSA-N
MW383.52 g/mol
LogP4.20
Rot. Bonds6

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

3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-ethyl-1,3-thiazol-2-imine (PubChem CID 4006234) has the molecular formula C21H25N3O2S and a molecular weight of 383.52 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-ethyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-ethyl-1,3-thiazol-2-imine
PubChem CID4006234
Molecular FormulaC21H25N3O2S
Molecular Weight383.52 g/mol
Exact Mass383.17
IUPAC Name3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-ethyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2cc(OC)ccc2OC)n1N=CC1CC2C=CC1C2
InChIInChI=1S/C21H25N3O2S/c1-4-22-21-24(23-12-16-10-14-5-6-15(16)9-14)19(13-27-21)18-11-17(25-2)7-8-20(18)26-3/h5-8,11-16H,4,9-10H2,1-3H3/b22-21-,23-12?
InChIKeyBWYUFBYFMSKENV-XTWJKVAUSA-N
XLogP4.20
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-4-(2-methoxyphenyl)-1,3-thiazol-2-imine
CID 23968521
3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-(2-methoxyphenyl)-1,3-thiazol-2-imine
CID 23937864
4-(1-benzofuran-2-yl)-3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-1,3-thiazol-2-imine
CID 23798097
1-[[4-(2,5-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]naphthalen-2-ol
CID 135776075
(Z)-4-(2,5-dimethoxyphenyl)-N-ethyl-3-[(Z)-1-(furan-2-yl)ethylideneamino]-1,3-thiazol-2-imine
CID 6283588
2,6-dibromo-4-[[4-(2,4-dimethoxyphenyl)-2-ethylimino-1,3-thiazol-3-yl]iminomethyl]phenol
CID 135581145
4-(2,5-dimethoxyphenyl)-3-[1-(4-methoxyphenyl)propan-2-ylideneamino]-N-prop-2-enyl-1,3-thiazol-2-imine
CID 23767611
4-(2,4-dimethoxyphenyl)-N-ethyl-3-[(2-methyl-1H-indol-3-yl)methylideneamino]-1,3-thiazol-2-imine
CID 135755880
4-[[4-(2,5-dimethoxyphenyl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,3-diol
CID 135813503
2-[[4-(2,5-dimethoxyphenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]-4-methoxyphenol
CID 135592033
4-(2,5-dimethoxyphenyl)-N-methyl-3-(pyridin-4-ylmethylideneamino)-1,3-thiazol-2-imine
CID 23879982
5-[[2-ethylimino-4-(6-methoxynaphthalen-2-yl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenol
CID 23931194

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-ethyl-1,3-thiazol-2-imine?
The IUPAC name of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-ethyl-1,3-thiazol-2-imine (CID 4006234) is 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-ethyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-ethyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-ethyl-1,3-thiazol-2-imine is CC/N=c1\scc(-c2cc(OC)ccc2OC)n1N=CC1CC2C=CC1C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-ethyl-1,3-thiazol-2-imine?
The InChIKey is BWYUFBYFMSKENV-XTWJKVAUSA-N. The full InChI is InChI=1S/C21H25N3O2S/c1-4-22-21-24(23-12-16-10-14-5-6-15(16)9-14)19(13-27-21)18-11-17(25-2)7-8-20(18)26-3/h5-8,11-16H,4,9-10H2,1-3H3/b22-21-,23-12?.
What are the key properties of 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-ethyl-1,3-thiazol-2-imine?
3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-ethyl-1,3-thiazol-2-imine has a molecular weight of 383.52 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-4-(2,5-dimethoxyphenyl)-N-ethyl-1,3-thiazol-2-imine is sourced from PubChem (CID 4006234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).