2-(3,4-dichlorophenyl)-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine

C20H17Cl2N3S — CID 142505477

IUPAC2-(3,4-dichlorophenyl)-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine
SMILESClc1ccc(CCNCc2c(-c3ccccc3)nc3sccn23)cc1Cl
InChIInChI=1S/C20H17Cl2N3S/c21-16-7-6-14(12-17(16)22)8-9-23-13-18-19(15-4-2-1-3-5-15)24-20-25(18)10-11-26-20/h1-7,10-12,23H,8-9,13H2
InChIKeyZPWMKEUEFAPJMX-UHFFFAOYSA-N
MW402.35 g/mol
LogP5.70
Rot. Bonds6

About 2-(3,4-dichlorophenyl)-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine

2-(3,4-dichlorophenyl)-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine (PubChem CID 142505477) has the molecular formula C20H17Cl2N3S and a molecular weight of 402.35 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine
PubChem CID142505477
Molecular FormulaC20H17Cl2N3S
Molecular Weight402.35 g/mol
Exact Mass401.05
IUPAC Name2-(3,4-dichlorophenyl)-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine
SMILESClc1ccc(CCNCc2c(-c3ccccc3)nc3sccn23)cc1Cl
InChIInChI=1S/C20H17Cl2N3S/c21-16-7-6-14(12-17(16)22)8-9-23-13-18-19(15-4-2-1-3-5-15)24-20-25(18)10-11-26-20/h1-7,10-12,23H,8-9,13H2
InChIKeyZPWMKEUEFAPJMX-UHFFFAOYSA-N
XLogP5.70
TPSA29.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.35
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine (CID 142505477) is 2-(3,4-dichlorophenyl)-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine is Clc1ccc(CCNCc2c(-c3ccccc3)nc3sccn23)cc1Cl.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine?
The InChIKey is ZPWMKEUEFAPJMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N3S/c21-16-7-6-14(12-17(16)22)8-9-23-13-18-19(15-4-2-1-3-5-15)24-20-25(18)10-11-26-20/h1-7,10-12,23H,8-9,13H2.
What are the key properties of 2-(3,4-dichlorophenyl)-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine?
2-(3,4-dichlorophenyl)-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine has a molecular weight of 402.35 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-[(6-phenylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]ethanamine is sourced from PubChem (CID 142505477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).