methyl 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzoate

C19H17N3O3S — CID 6905509

IUPACmethyl 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzoate
SMILESC=CC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H17N3O3S/c1-3-10-20-19-22(16(13-26-19)17-5-4-11-25-17)21-12-14-6-8-15(9-7-14)18(23)24-2/h3-9,11-13H,1,10H2,2H3/b20-19-,21-12+
InChIKeyHEFYTOUZQOTBMX-AMOJMVCLSA-N
MW367.43 g/mol
LogP3.57
Rot. Bonds6

About methyl 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzoate

methyl 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzoate (PubChem CID 6905509) has the molecular formula C19H17N3O3S and a molecular weight of 367.43 g/mol. Its IUPAC name is methyl 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzoate
PubChem CID6905509
Molecular FormulaC19H17N3O3S
Molecular Weight367.43 g/mol
Exact Mass367.10
IUPAC Namemethyl 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzoate
SMILESC=CC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H17N3O3S/c1-3-10-20-19-22(16(13-26-19)17-5-4-11-25-17)21-12-14-6-8-15(9-7-14)18(23)24-2/h3-9,11-13H,1,10H2,2H3/b20-19-,21-12+
InChIKeyHEFYTOUZQOTBMX-AMOJMVCLSA-N
XLogP3.57
TPSA69.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzoate?
The IUPAC name of methyl 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzoate (CID 6905509) is methyl 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzoate?
The canonical SMILES for methyl 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzoate is C=CC/N=c1\scc(-c2ccco2)n1/N=C/c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzoate?
The InChIKey is HEFYTOUZQOTBMX-AMOJMVCLSA-N. The full InChI is InChI=1S/C19H17N3O3S/c1-3-10-20-19-22(16(13-26-19)17-5-4-11-25-17)21-12-14-6-8-15(9-7-14)18(23)24-2/h3-9,11-13H,1,10H2,2H3/b20-19-,21-12+.
What are the key properties of methyl 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzoate?
methyl 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzoate has a molecular weight of 367.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-[4-(furan-2-yl)-2-prop-2-enylimino-1,3-thiazol-3-yl]iminomethyl]benzoate is sourced from PubChem (CID 6905509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).