(E)-3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine

C14H13BrN4S — CID 135678953

IUPAC(E)-3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(C)n1/N=C/c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C14H13BrN4S/c1-9-8-20-14(16-2)19(9)18-7-10-6-17-13-4-3-11(15)5-12(10)13/h3-8,17H,1-2H3/b16-14-,18-7+
InChIKeyAMAUDKWBNKDPEG-HZWJUJSNSA-N
MW349.26 g/mol
LogP3.51
Rot. Bonds2

About (E)-3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine

(E)-3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine (PubChem CID 135678953) has the molecular formula C14H13BrN4S and a molecular weight of 349.26 g/mol. Its IUPAC name is (E)-3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name(E)-3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine
PubChem CID135678953
Molecular FormulaC14H13BrN4S
Molecular Weight349.26 g/mol
Exact Mass348.00
IUPAC Name(E)-3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(C)n1/N=C/c1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C14H13BrN4S/c1-9-8-20-14(16-2)19(9)18-7-10-6-17-13-4-3-11(15)5-12(10)13/h3-8,17H,1-2H3/b16-14-,18-7+
InChIKeyAMAUDKWBNKDPEG-HZWJUJSNSA-N
XLogP3.51
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 53.51
H-Bond Donors ≤ 51
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)-(5-bromo-1H-indol-3-yl)methylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine?
The IUPAC name of (E)-3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine (CID 135678953) is (E)-3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine?
The canonical SMILES for (E)-3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine is C/N=c1\scc(C)n1/N=C/c1c[nH]c2ccc(Br)cc12.
What is the InChIKey of (E)-3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine?
The InChIKey is AMAUDKWBNKDPEG-HZWJUJSNSA-N. The full InChI is InChI=1S/C14H13BrN4S/c1-9-8-20-14(16-2)19(9)18-7-10-6-17-13-4-3-11(15)5-12(10)13/h3-8,17H,1-2H3/b16-14-,18-7+.
What are the key properties of (E)-3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine?
(E)-3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine has a molecular weight of 349.26 g/mol, XLogP of 3.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-N,4-dimethyl-1,3-thiazol-2-imine is sourced from PubChem (CID 135678953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).