3-[2-(3-bromophenyl)-5-chloro-7-methylimidazo[1,2-a]pyridin-6-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile

C21H17BrClN3OS — CID 123276826

IUPAC3-[2-(3-bromophenyl)-5-chloro-7-methylimidazo[1,2-a]pyridin-6-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile
SMILESCc1cc2nc(-c3cccc(Br)c3)cn2c(Cl)c1C(=O)C(C#N)=S1CCCC1
InChIInChI=1S/C21H17BrClN3OS/c1-13-9-18-25-16(14-5-4-6-15(22)10-14)12-26(18)21(23)19(13)20(27)17(11-24)28-7-2-3-8-28/h4-6,9-10,12H,2-3,7-8H2,1H3
InChIKeyPYAMYAFGSPXBKM-UHFFFAOYSA-N
MW474.81 g/mol
LogP5.67
Rot. Bonds3

About 3-[2-(3-bromophenyl)-5-chloro-7-methylimidazo[1,2-a]pyridin-6-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile

3-[2-(3-bromophenyl)-5-chloro-7-methylimidazo[1,2-a]pyridin-6-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile (PubChem CID 123276826) has the molecular formula C21H17BrClN3OS and a molecular weight of 474.81 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)-5-chloro-7-methylimidazo[1,2-a]pyridin-6-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)-5-chloro-7-methylimidazo[1,2-a]pyridin-6-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile
PubChem CID123276826
Molecular FormulaC21H17BrClN3OS
Molecular Weight474.81 g/mol
Exact Mass473.00
IUPAC Name3-[2-(3-bromophenyl)-5-chloro-7-methylimidazo[1,2-a]pyridin-6-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile
SMILESCc1cc2nc(-c3cccc(Br)c3)cn2c(Cl)c1C(=O)C(C#N)=S1CCCC1
InChIInChI=1S/C21H17BrClN3OS/c1-13-9-18-25-16(14-5-4-6-15(22)10-14)12-26(18)21(23)19(13)20(27)17(11-24)28-7-2-3-8-28/h4-6,9-10,12H,2-3,7-8H2,1H3
InChIKeyPYAMYAFGSPXBKM-UHFFFAOYSA-N
XLogP5.67
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.81
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)-5-chloro-7-methylimidazo[1,2-a]pyridin-6-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile?
The IUPAC name of 3-[2-(3-bromophenyl)-5-chloro-7-methylimidazo[1,2-a]pyridin-6-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile (CID 123276826) is 3-[2-(3-bromophenyl)-5-chloro-7-methylimidazo[1,2-a]pyridin-6-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile.
What is the SMILES notation for 3-[2-(3-bromophenyl)-5-chloro-7-methylimidazo[1,2-a]pyridin-6-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile?
The canonical SMILES for 3-[2-(3-bromophenyl)-5-chloro-7-methylimidazo[1,2-a]pyridin-6-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile is Cc1cc2nc(-c3cccc(Br)c3)cn2c(Cl)c1C(=O)C(C#N)=S1CCCC1.
What is the InChIKey of 3-[2-(3-bromophenyl)-5-chloro-7-methylimidazo[1,2-a]pyridin-6-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile?
The InChIKey is PYAMYAFGSPXBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrClN3OS/c1-13-9-18-25-16(14-5-4-6-15(22)10-14)12-26(18)21(23)19(13)20(27)17(11-24)28-7-2-3-8-28/h4-6,9-10,12H,2-3,7-8H2,1H3.
What are the key properties of 3-[2-(3-bromophenyl)-5-chloro-7-methylimidazo[1,2-a]pyridin-6-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile?
3-[2-(3-bromophenyl)-5-chloro-7-methylimidazo[1,2-a]pyridin-6-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile has a molecular weight of 474.81 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenyl)-5-chloro-7-methylimidazo[1,2-a]pyridin-6-yl]-3-oxo-2-(thiolan-1-ylidene)propanenitrile is sourced from PubChem (CID 123276826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).