3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-methyl-4-phenyl-1,3-thiazol-2-imine

C20H18ClN3S — CID 4874426

IUPAC3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-methyl-4-phenyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccccc2)n1CCc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H18ClN3S/c1-22-20-24(19(13-25-20)14-5-3-2-4-6-14)10-9-15-12-23-18-8-7-16(21)11-17(15)18/h2-8,11-13,23H,9-10H2,1H3/b22-20-
InChIKeyOYSIYYLSQCFWAA-XDOYNYLZSA-N
MW367.91 g/mol
LogP5.12
Rot. Bonds4

About 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-methyl-4-phenyl-1,3-thiazol-2-imine

3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-methyl-4-phenyl-1,3-thiazol-2-imine (PubChem CID 4874426) has the molecular formula C20H18ClN3S and a molecular weight of 367.91 g/mol. Its IUPAC name is 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-methyl-4-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-methyl-4-phenyl-1,3-thiazol-2-imine
PubChem CID4874426
Molecular FormulaC20H18ClN3S
Molecular Weight367.91 g/mol
Exact Mass367.09
IUPAC Name3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-methyl-4-phenyl-1,3-thiazol-2-imine
SMILESC/N=c1\scc(-c2ccccc2)n1CCc1c[nH]c2ccc(Cl)cc12
InChIInChI=1S/C20H18ClN3S/c1-22-20-24(19(13-25-20)14-5-3-2-4-6-14)10-9-15-12-23-18-8-7-16(21)11-17(15)18/h2-8,11-13,23H,9-10H2,1H3/b22-20-
InChIKeyOYSIYYLSQCFWAA-XDOYNYLZSA-N
XLogP5.12
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.91
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}

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Related Compounds

3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-cyclohexyl-4-phenyl-1,3-thiazol-2-imine
CID 4874429
N-(2,4-dichlorophenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23932303
5-chloro-3-[2-(2-ethylphenyl)ethyl]-1H-indole
CID 90747819
N-(3,4-dimethylphenyl)-3-[2-(1H-indol-3-yl)ethyl]-4-(4-nitrophenyl)-1,3-thiazol-2-imine
CID 23850205
4-(5-chloro-1H-indol-3-yl)butan-2-one
CID 28806460
2-(5-chloro-1H-indol-3-yl)ethanamine chloride
CID 43829444
5-chloro-3-(2-piperazin-1-ylethyl)-1H-indole
CID 82277469
2-(5-chloro-1H-indol-3-yl)ethylazanium chloride
CID 11736386
3-(5-chloro-1H-indol-3-yl)-N-ethylpropan-1-amine
CID 96674281
2-(1,3-benzothiazol-3-ium-2-yl)-5-[2-(5-chloro-1H-indol-3-yl)ethyl]-4-methyl-1H-pyrazolo[4,3-c]pyridine-3,6-dione
CID 42581707
3-(5-chloro-1H-indol-3-yl)propan-1-amine;hydrochloride
CID 154878767
(4S)-4-benzyl-3-[2-(5-chloro-1H-indol-3-yl)ethyl]-1,3-oxazolidine
CID 141441299

Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-methyl-4-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-methyl-4-phenyl-1,3-thiazol-2-imine (CID 4874426) is 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-methyl-4-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-methyl-4-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-methyl-4-phenyl-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccccc2)n1CCc1c[nH]c2ccc(Cl)cc12.
What is the InChIKey of 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-methyl-4-phenyl-1,3-thiazol-2-imine?
The InChIKey is OYSIYYLSQCFWAA-XDOYNYLZSA-N. The full InChI is InChI=1S/C20H18ClN3S/c1-22-20-24(19(13-25-20)14-5-3-2-4-6-14)10-9-15-12-23-18-8-7-16(21)11-17(15)18/h2-8,11-13,23H,9-10H2,1H3/b22-20-.
What are the key properties of 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-methyl-4-phenyl-1,3-thiazol-2-imine?
3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-methyl-4-phenyl-1,3-thiazol-2-imine has a molecular weight of 367.91 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-methyl-4-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 4874426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).