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

C20H17BrN4S — CID 135849959

IUPAC3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-N-(4-methylphenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(C)n2N=Cc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C20H17BrN4S/c1-13-3-6-17(7-4-13)24-20-25(14(2)12-26-20)23-11-15-10-22-19-8-5-16(21)9-18(15)19/h3-12,22H,1-2H3/b23-11?,24-20-
InChIKeyLNRLNSOVFUXNEN-SIQQMNMFSA-N
MW425.36 g/mol
LogP5.52
Rot. Bonds3

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

3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-N-(4-methylphenyl)-1,3-thiazol-2-imine (PubChem CID 135849959) has the molecular formula C20H17BrN4S and a molecular weight of 425.36 g/mol. Its IUPAC name is 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-N-(4-methylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-N-(4-methylphenyl)-1,3-thiazol-2-imine
PubChem CID135849959
Molecular FormulaC20H17BrN4S
Molecular Weight425.36 g/mol
Exact Mass424.04
IUPAC Name3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-N-(4-methylphenyl)-1,3-thiazol-2-imine
SMILESCc1ccc(/N=c2\scc(C)n2N=Cc2c[nH]c3ccc(Br)cc23)cc1
InChIInChI=1S/C20H17BrN4S/c1-13-3-6-17(7-4-13)24-20-25(14(2)12-26-20)23-11-15-10-22-19-8-5-16(21)9-18(15)19/h3-12,22H,1-2H3/b23-11?,24-20-
InChIKeyLNRLNSOVFUXNEN-SIQQMNMFSA-N
XLogP5.52
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 55.52
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 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-N-(4-methylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-N-(4-methylphenyl)-1,3-thiazol-2-imine (CID 135849959) is 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-N-(4-methylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-N-(4-methylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-N-(4-methylphenyl)-1,3-thiazol-2-imine is Cc1ccc(/N=c2\scc(C)n2N=Cc2c[nH]c3ccc(Br)cc23)cc1.
What is the InChIKey of 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-N-(4-methylphenyl)-1,3-thiazol-2-imine?
The InChIKey is LNRLNSOVFUXNEN-SIQQMNMFSA-N. The full InChI is InChI=1S/C20H17BrN4S/c1-13-3-6-17(7-4-13)24-20-25(14(2)12-26-20)23-11-15-10-22-19-8-5-16(21)9-18(15)19/h3-12,22H,1-2H3/b23-11?,24-20-.
What are the key properties of 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-N-(4-methylphenyl)-1,3-thiazol-2-imine?
3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-N-(4-methylphenyl)-1,3-thiazol-2-imine has a molecular weight of 425.36 g/mol, XLogP of 5.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-N-(4-methylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 135849959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).