(E)-4-(furan-2-yl)-N-(2-methylprop-2-enyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine

C17H16N4OS — CID 6906087

IUPAC(E)-4-(furan-2-yl)-N-(2-methylprop-2-enyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2ccco2)n1/N=C/c1cccnc1
InChIInChI=1S/C17H16N4OS/c1-13(2)9-19-17-21(20-11-14-5-3-7-18-10-14)15(12-23-17)16-6-4-8-22-16/h3-8,10-12H,1,9H2,2H3/b19-17-,20-11+
InChIKeyIGZMNHIRIZWAOY-MXPDZRDSSA-N
MW324.41 g/mol
LogP3.56
Rot. Bonds5

About (E)-4-(furan-2-yl)-N-(2-methylprop-2-enyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine

(E)-4-(furan-2-yl)-N-(2-methylprop-2-enyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine (PubChem CID 6906087) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is (E)-4-(furan-2-yl)-N-(2-methylprop-2-enyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(furan-2-yl)-N-(2-methylprop-2-enyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine
PubChem CID6906087
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name(E)-4-(furan-2-yl)-N-(2-methylprop-2-enyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESC=C(C)C/N=c1\scc(-c2ccco2)n1/N=C/c1cccnc1
InChIInChI=1S/C17H16N4OS/c1-13(2)9-19-17-21(20-11-14-5-3-7-18-10-14)15(12-23-17)16-6-4-8-22-16/h3-8,10-12H,1,9H2,2H3/b19-17-,20-11+
InChIKeyIGZMNHIRIZWAOY-MXPDZRDSSA-N
XLogP3.56
TPSA55.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-(furan-2-yl)-N-(2-methylprop-2-enyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(furan-2-yl)-N-(2-methylprop-2-enyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine (CID 6906087) is (E)-4-(furan-2-yl)-N-(2-methylprop-2-enyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(furan-2-yl)-N-(2-methylprop-2-enyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(furan-2-yl)-N-(2-methylprop-2-enyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine is C=C(C)C/N=c1\scc(-c2ccco2)n1/N=C/c1cccnc1.
What is the InChIKey of (E)-4-(furan-2-yl)-N-(2-methylprop-2-enyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine?
The InChIKey is IGZMNHIRIZWAOY-MXPDZRDSSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-13(2)9-19-17-21(20-11-14-5-3-7-18-10-14)15(12-23-17)16-6-4-8-22-16/h3-8,10-12H,1,9H2,2H3/b19-17-,20-11+.
What are the key properties of (E)-4-(furan-2-yl)-N-(2-methylprop-2-enyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine?
(E)-4-(furan-2-yl)-N-(2-methylprop-2-enyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine has a molecular weight of 324.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(furan-2-yl)-N-(2-methylprop-2-enyl)-3-[(E)-pyridin-3-ylmethylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6906087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).