2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide

C16H12ClN3O2S — CID 39134123

IUPAC2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide
SMILESNC(=S)Cc1c(-c2ccc3c(c2)OCO3)nc2ccc(Cl)cn12
InChIInChI=1S/C16H12ClN3O2S/c17-10-2-4-15-19-16(11(6-14(18)23)20(15)7-10)9-1-3-12-13(5-9)22-8-21-12/h1-5,7H,6,8H2,(H2,18,23)
InChIKeyGHXXJXXFDODFAG-UHFFFAOYSA-N
MW345.81 g/mol
LogP3.21
Rot. Bonds3

About 2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide

2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide (PubChem CID 39134123) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is 2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide.

Molecular Properties

Compound Name2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide
PubChem CID39134123
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide
SMILESNC(=S)Cc1c(-c2ccc3c(c2)OCO3)nc2ccc(Cl)cn12
InChIInChI=1S/C16H12ClN3O2S/c17-10-2-4-15-19-16(11(6-14(18)23)20(15)7-10)9-1-3-12-13(5-9)22-8-21-12/h1-5,7H,6,8H2,(H2,18,23)
InChIKeyGHXXJXXFDODFAG-UHFFFAOYSA-N
XLogP3.21
TPSA61.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-chloro-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide
CID 82030130
2-[6-chloro-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]ethanethioamide
CID 92939186
2-[2-(1,3-benzodioxol-5-yl)-7-methylimidazo[1,2-a]pyridin-3-yl]ethanethioamide
CID 39127953
2-(1,3-benzodioxol-5-yl)-6-chloro-3-iodoimidazo[1,2-a]pyridine
CID 75412206
6-chloro-2-(2,3-dihydro-1,4-benzodioxin-6-yl)imidazo[1,2-a]pyridin-3-amine
CID 63619145
2-[2-(1,3-benzodioxol-5-yl)-6-methylimidazo[1,2-a]pyridin-3-yl]ethanamine
CID 39134449
2-(1,3-benzodioxol-5-yl)-N-benzyl-6-chloroimidazo[1,2-a]pyridin-3-amine
CID 42738374
2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]propanenitrile
CID 82030074
2-(1,3-benzodioxol-5-yl)-6-methylimidazo[1,2-a]pyridin-3-amine
CID 63618611
2-(6-chloro-2-propan-2-ylimidazo[1,2-a]pyridin-3-yl)ethanethioamide
CID 39134126
2-[6-chloro-2-(3,4-dimethylphenyl)imidazo[1,2-a]pyridin-3-yl]ethanamine
CID 28866284
6-[3-(aminomethyl)-6-chloroimidazo[1,2-a]pyridin-2-yl]-4-methyl-1,4-benzoxazin-3-one
CID 39199460

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide?
The IUPAC name of 2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide (CID 39134123) is 2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide.
What is the SMILES notation for 2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide?
The canonical SMILES for 2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide is NC(=S)Cc1c(-c2ccc3c(c2)OCO3)nc2ccc(Cl)cn12.
What is the InChIKey of 2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide?
The InChIKey is GHXXJXXFDODFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c17-10-2-4-15-19-16(11(6-14(18)23)20(15)7-10)9-1-3-12-13(5-9)22-8-21-12/h1-5,7H,6,8H2,(H2,18,23).
What are the key properties of 2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide?
2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide has a molecular weight of 345.81 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-benzodioxol-5-yl)-6-chloroimidazo[1,2-a]pyridin-3-yl]ethanethioamide is sourced from PubChem (CID 39134123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).