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

C21H21N3OS — CID 23798097

IUPAC4-(1-benzofuran-2-yl)-3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2cc3ccccc3o2)n1N=CC1CC2C=CC1C2
InChIInChI=1S/C21H21N3OS/c1-2-22-21-24(23-12-17-10-14-7-8-15(17)9-14)18(13-26-21)20-11-16-5-3-4-6-19(16)25-20/h3-8,11-15,17H,2,9-10H2,1H3/b22-21-,23-12?
InChIKeyGSCPNLAUWXTZAC-XTWJKVAUSA-N
MW363.49 g/mol
LogP4.93
Rot. Bonds4

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

4-(1-benzofuran-2-yl)-3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-1,3-thiazol-2-imine (PubChem CID 23798097) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-1,3-thiazol-2-imine
PubChem CID23798097
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name4-(1-benzofuran-2-yl)-3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2cc3ccccc3o2)n1N=CC1CC2C=CC1C2
InChIInChI=1S/C21H21N3OS/c1-2-22-21-24(23-12-17-10-14-7-8-15(17)9-14)18(13-26-21)20-11-16-5-3-4-6-19(16)25-20/h3-8,11-15,17H,2,9-10H2,1H3/b22-21-,23-12?
InChIKeyGSCPNLAUWXTZAC-XTWJKVAUSA-N
XLogP4.93
TPSA42.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 54.93
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 4-(1-benzofuran-2-yl)-3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-1,3-thiazol-2-imine?
The IUPAC name of 4-(1-benzofuran-2-yl)-3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-1,3-thiazol-2-imine (CID 23798097) is 4-(1-benzofuran-2-yl)-3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-1,3-thiazol-2-imine?
The canonical SMILES for 4-(1-benzofuran-2-yl)-3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-1,3-thiazol-2-imine is CC/N=c1\scc(-c2cc3ccccc3o2)n1N=CC1CC2C=CC1C2.
What is the InChIKey of 4-(1-benzofuran-2-yl)-3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-1,3-thiazol-2-imine?
The InChIKey is GSCPNLAUWXTZAC-XTWJKVAUSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-2-22-21-24(23-12-17-10-14-7-8-15(17)9-14)18(13-26-21)20-11-16-5-3-4-6-19(16)25-20/h3-8,11-15,17H,2,9-10H2,1H3/b22-21-,23-12?.
What are the key properties of 4-(1-benzofuran-2-yl)-3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-1,3-thiazol-2-imine?
4-(1-benzofuran-2-yl)-3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-1,3-thiazol-2-imine has a molecular weight of 363.49 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-3-(2-bicyclo[2.2.1]hept-5-enylmethylideneamino)-N-ethyl-1,3-thiazol-2-imine is sourced from PubChem (CID 23798097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).