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

C19H18BrN3S2 — CID 6901121

IUPAC(E)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2cccc(Br)c2)n1/N=C/c1ccc(SC)cc1
InChIInChI=1S/C19H18BrN3S2/c1-3-21-19-23(22-12-14-7-9-17(24-2)10-8-14)18(13-25-19)15-5-4-6-16(20)11-15/h4-13H,3H2,1-2H3/b21-19-,22-12+
InChIKeyWTLCBWLMHMSQNH-TWMYKCPNSA-N
MW432.41 g/mol
LogP5.50
Rot. Bonds5

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

(E)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 6901121) has the molecular formula C19H18BrN3S2 and a molecular weight of 432.41 g/mol. Its IUPAC name is (E)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine
PubChem CID6901121
Molecular FormulaC19H18BrN3S2
Molecular Weight432.41 g/mol
Exact Mass431.01
IUPAC Name(E)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine
SMILESCC/N=c1\scc(-c2cccc(Br)c2)n1/N=C/c1ccc(SC)cc1
InChIInChI=1S/C19H18BrN3S2/c1-3-21-19-23(22-12-14-7-9-17(24-2)10-8-14)18(13-25-19)15-5-4-6-16(20)11-15/h4-13H,3H2,1-2H3/b21-19-,22-12+
InChIKeyWTLCBWLMHMSQNH-TWMYKCPNSA-N
XLogP5.50
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.41
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine (CID 6901121) is (E)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine is CC/N=c1\scc(-c2cccc(Br)c2)n1/N=C/c1ccc(SC)cc1.
What is the InChIKey of (E)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is WTLCBWLMHMSQNH-TWMYKCPNSA-N. The full InChI is InChI=1S/C19H18BrN3S2/c1-3-21-19-23(22-12-14-7-9-17(24-2)10-8-14)18(13-25-19)15-5-4-6-16(20)11-15/h4-13H,3H2,1-2H3/b21-19-,22-12+.
What are the key properties of (E)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine?
(E)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 432.41 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(3-bromophenyl)-N-ethyl-3-[(E)-(4-methylsulfanylphenyl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 6901121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).