(E)-4-(4-fluorophenyl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine

C18H15FN4S — CID 6905603

IUPAC(E)-4-(4-fluorophenyl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1ccccn1
InChIInChI=1S/C18H15FN4S/c1-2-10-21-18-23(22-12-16-5-3-4-11-20-16)17(13-24-18)14-6-8-15(19)9-7-14/h2-9,11-13H,1,10H2/b21-18-,22-12+
InChIKeyRCILJVFUXLFXOT-NWLJRCHWSA-N
MW338.41 g/mol
LogP3.72
Rot. Bonds5

About (E)-4-(4-fluorophenyl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine

(E)-4-(4-fluorophenyl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine (PubChem CID 6905603) has the molecular formula C18H15FN4S and a molecular weight of 338.41 g/mol. Its IUPAC name is (E)-4-(4-fluorophenyl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(4-fluorophenyl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine
PubChem CID6905603
Molecular FormulaC18H15FN4S
Molecular Weight338.41 g/mol
Exact Mass338.10
IUPAC Name(E)-4-(4-fluorophenyl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine
SMILESC=CC/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1ccccn1
InChIInChI=1S/C18H15FN4S/c1-2-10-21-18-23(22-12-16-5-3-4-11-20-16)17(13-24-18)14-6-8-15(19)9-7-14/h2-9,11-13H,1,10H2/b21-18-,22-12+
InChIKeyRCILJVFUXLFXOT-NWLJRCHWSA-N
XLogP3.72
TPSA42.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.72
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 (E)-4-(4-fluorophenyl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(4-fluorophenyl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine (CID 6905603) is (E)-4-(4-fluorophenyl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(4-fluorophenyl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(4-fluorophenyl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine is C=CC/N=c1\scc(-c2ccc(F)cc2)n1/N=C/c1ccccn1.
What is the InChIKey of (E)-4-(4-fluorophenyl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine?
The InChIKey is RCILJVFUXLFXOT-NWLJRCHWSA-N. The full InChI is InChI=1S/C18H15FN4S/c1-2-10-21-18-23(22-12-16-5-3-4-11-20-16)17(13-24-18)14-6-8-15(19)9-7-14/h2-9,11-13H,1,10H2/b21-18-,22-12+.
What are the key properties of (E)-4-(4-fluorophenyl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine?
(E)-4-(4-fluorophenyl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine has a molecular weight of 338.41 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-fluorophenyl)-N-prop-2-enyl-3-[(E)-pyridin-2-ylmethylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6905603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).