(E)-3-[(E)-(4-bromophenyl)methylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine

C13H14BrN3S — CID 6903599

IUPAC(E)-3-[(E)-(4-bromophenyl)methylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(C)n1/N=C/c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3S/c1-3-15-13-17(10(2)9-18-13)16-8-11-4-6-12(14)7-5-11/h4-9H,3H2,1-2H3/b15-13-,16-8+
InChIKeyDRYZEHCDNJQSFW-LSMVWRNVSA-N
MW324.25 g/mol
LogP3.42
Rot. Bonds3

About (E)-3-[(E)-(4-bromophenyl)methylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine

(E)-3-[(E)-(4-bromophenyl)methylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine (PubChem CID 6903599) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is (E)-3-[(E)-(4-bromophenyl)methylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-3-[(E)-(4-bromophenyl)methylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine
PubChem CID6903599
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name(E)-3-[(E)-(4-bromophenyl)methylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(C)n1/N=C/c1ccc(Br)cc1
InChIInChI=1S/C13H14BrN3S/c1-3-15-13-17(10(2)9-18-13)16-8-11-4-6-12(14)7-5-11/h4-9H,3H2,1-2H3/b15-13-,16-8+
InChIKeyDRYZEHCDNJQSFW-LSMVWRNVSA-N
XLogP3.42
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(E)-(4-bromophenyl)methylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine?
The IUPAC name of (E)-3-[(E)-(4-bromophenyl)methylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine (CID 6903599) is (E)-3-[(E)-(4-bromophenyl)methylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-3-[(E)-(4-bromophenyl)methylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine?
The canonical SMILES for (E)-3-[(E)-(4-bromophenyl)methylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine is CC/N=c1\scc(C)n1/N=C/c1ccc(Br)cc1.
What is the InChIKey of (E)-3-[(E)-(4-bromophenyl)methylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine?
The InChIKey is DRYZEHCDNJQSFW-LSMVWRNVSA-N. The full InChI is InChI=1S/C13H14BrN3S/c1-3-15-13-17(10(2)9-18-13)16-8-11-4-6-12(14)7-5-11/h4-9H,3H2,1-2H3/b15-13-,16-8+.
What are the key properties of (E)-3-[(E)-(4-bromophenyl)methylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine?
(E)-3-[(E)-(4-bromophenyl)methylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine has a molecular weight of 324.25 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(E)-(4-bromophenyl)methylideneamino]-N-ethyl-4-methyl-1,3-thiazol-2-imine is sourced from PubChem (CID 6903599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).