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

C25H18BrClN4S — CID 2620756

IUPAC3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(3-chlorophenyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine
SMILESCc1ccccc1/N=c1\scc(-c2cccc(Cl)c2)n1N=Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C25H18BrClN4S/c1-16-5-2-3-8-22(16)30-25-31(24(15-32-25)17-6-4-7-20(27)11-17)29-14-18-13-28-23-10-9-19(26)12-21(18)23/h2-15,28H,1H3/b29-14?,30-25-
InChIKeyZALWLXWENJNAMJ-GKKZVXLQSA-N
MW521.87 g/mol
LogP7.54
Rot. Bonds4

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

3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(3-chlorophenyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine (PubChem CID 2620756) has the molecular formula C25H18BrClN4S and a molecular weight of 521.87 g/mol. Its IUPAC name is 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(3-chlorophenyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(3-chlorophenyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine
PubChem CID2620756
Molecular FormulaC25H18BrClN4S
Molecular Weight521.87 g/mol
Exact Mass520.01
IUPAC Name3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(3-chlorophenyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine
SMILESCc1ccccc1/N=c1\scc(-c2cccc(Cl)c2)n1N=Cc1c[nH]c2ccc(Br)cc12
InChIInChI=1S/C25H18BrClN4S/c1-16-5-2-3-8-22(16)30-25-31(24(15-32-25)17-6-4-7-20(27)11-17)29-14-18-13-28-23-10-9-19(26)12-21(18)23/h2-15,28H,1H3/b29-14?,30-25-
InChIKeyZALWLXWENJNAMJ-GKKZVXLQSA-N
XLogP7.54
TPSA45.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.87
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(E)-(5-bromo-1H-indol-3-yl)methylideneamino]-4-(3-chlorophenyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine
CID 135557855
6-[3-(1H-indol-3-ylmethylideneamino)-2-(2-methylphenyl)imino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135759249
3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-methyl-N-(4-methylphenyl)-1,3-thiazol-2-imine
CID 135849959
3-[(5-bromo-1H-indol-3-yl)methylideneamino]-N-ethyl-4-(furan-2-yl)-1,3-thiazol-2-imine
CID 135580167
6-[3-[(5-bromo-1H-indol-3-yl)methylideneamino]-2-pyridin-3-ylimino-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 135839023
3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(furan-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-imine
CID 2473772
3-(1H-indol-3-ylmethylideneamino)-N-(3-methylphenyl)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 135799806
4-(3-bromophenyl)-3-[(2-fluorophenyl)methylideneamino]-N-methyl-1,3-thiazol-2-imine
CID 2339862
3-(1H-indol-3-ylmethylideneamino)-4-(4-phenylphenyl)-N-pyridin-3-yl-1,3-thiazol-2-imine
CID 135848383
3-[(E)-[4-(3-bromophenyl)-2-methylimino-1,3-thiazol-3-yl]iminomethyl]benzene-1,2-diol
CID 135691194
4-(4-bromophenyl)-3-[(2-chlorophenyl)methylideneamino]-N-ethyl-1,3-thiazol-2-imine
CID 3464210
N-ethyl-3-(1H-indol-3-ylmethylideneamino)-4-thiophen-2-yl-1,3-thiazol-2-imine
CID 2457721

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(3-chlorophenyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine?
The IUPAC name of 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(3-chlorophenyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine (CID 2620756) is 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(3-chlorophenyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(3-chlorophenyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(3-chlorophenyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine is Cc1ccccc1/N=c1\scc(-c2cccc(Cl)c2)n1N=Cc1c[nH]c2ccc(Br)cc12.
What is the InChIKey of 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(3-chlorophenyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine?
The InChIKey is ZALWLXWENJNAMJ-GKKZVXLQSA-N. The full InChI is InChI=1S/C25H18BrClN4S/c1-16-5-2-3-8-22(16)30-25-31(24(15-32-25)17-6-4-7-20(27)11-17)29-14-18-13-28-23-10-9-19(26)12-21(18)23/h2-15,28H,1H3/b29-14?,30-25-.
What are the key properties of 3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(3-chlorophenyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine?
3-[(5-bromo-1H-indol-3-yl)methylideneamino]-4-(3-chlorophenyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine has a molecular weight of 521.87 g/mol, XLogP of 7.54, 4 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-(3-chlorophenyl)-N-(2-methylphenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 2620756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).