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

C25H26ClN3S — CID 4874429

IUPAC3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-cyclohexyl-4-phenyl-1,3-thiazol-2-imine
SMILESClc1ccc2[nH]cc(CCn3c(-c4ccccc4)cs/c3=N\C3CCCCC3)c2c1
InChIInChI=1S/C25H26ClN3S/c26-20-11-12-23-22(15-20)19(16-27-23)13-14-29-24(18-7-3-1-4-8-18)17-30-25(29)28-21-9-5-2-6-10-21/h1,3-4,7-8,11-12,15-17,21,27H,2,5-6,9-10,13-14H2/b28-25-
InChIKeyUWCPGLDGFVSNBE-FVDSYPCUSA-N
MW436.02 g/mol
LogP6.83
Rot. Bonds5

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

3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-cyclohexyl-4-phenyl-1,3-thiazol-2-imine (PubChem CID 4874429) has the molecular formula C25H26ClN3S and a molecular weight of 436.02 g/mol. Its IUPAC name is 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-cyclohexyl-4-phenyl-1,3-thiazol-2-imine.

Molecular Properties

Compound Name3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-cyclohexyl-4-phenyl-1,3-thiazol-2-imine
PubChem CID4874429
Molecular FormulaC25H26ClN3S
Molecular Weight436.02 g/mol
Exact Mass435.15
IUPAC Name3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-cyclohexyl-4-phenyl-1,3-thiazol-2-imine
SMILESClc1ccc2[nH]cc(CCn3c(-c4ccccc4)cs/c3=N\C3CCCCC3)c2c1
InChIInChI=1S/C25H26ClN3S/c26-20-11-12-23-22(15-20)19(16-27-23)13-14-29-24(18-7-3-1-4-8-18)17-30-25(29)28-21-9-5-2-6-10-21/h1,3-4,7-8,11-12,15-17,21,27H,2,5-6,9-10,13-14H2/b28-25-
InChIKeyUWCPGLDGFVSNBE-FVDSYPCUSA-N
XLogP6.83
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.02
LogP ≤ 56.83
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-cyclohexyl-4-phenyl-1,3-thiazol-2-imine?
The IUPAC name of 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-cyclohexyl-4-phenyl-1,3-thiazol-2-imine (CID 4874429) is 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-cyclohexyl-4-phenyl-1,3-thiazol-2-imine.
What is the SMILES notation for 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-cyclohexyl-4-phenyl-1,3-thiazol-2-imine?
The canonical SMILES for 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-cyclohexyl-4-phenyl-1,3-thiazol-2-imine is Clc1ccc2[nH]cc(CCn3c(-c4ccccc4)cs/c3=N\C3CCCCC3)c2c1.
What is the InChIKey of 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-cyclohexyl-4-phenyl-1,3-thiazol-2-imine?
The InChIKey is UWCPGLDGFVSNBE-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H26ClN3S/c26-20-11-12-23-22(15-20)19(16-27-23)13-14-29-24(18-7-3-1-4-8-18)17-30-25(29)28-21-9-5-2-6-10-21/h1,3-4,7-8,11-12,15-17,21,27H,2,5-6,9-10,13-14H2/b28-25-.
What are the key properties of 3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-cyclohexyl-4-phenyl-1,3-thiazol-2-imine?
3-[2-(5-chloro-1H-indol-3-yl)ethyl]-N-cyclohexyl-4-phenyl-1,3-thiazol-2-imine has a molecular weight of 436.02 g/mol, XLogP of 6.83, 5 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-cyclohexyl-4-phenyl-1,3-thiazol-2-imine is sourced from PubChem (CID 4874429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).