[2-amino-3-(2,6-difluoro-4-methoxybenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone

C22H13F4N3O2S — CID 5330621

IUPAC[2-amino-3-(2,6-difluoro-4-methoxybenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone
SMILESCOc1cc(F)c(C(=S)c2c(N)nc3ccc(C(=O)c4c(F)cccc4F)cn23)c(F)c1
InChIInChI=1S/C22H13F4N3O2S/c1-31-11-7-14(25)18(15(26)8-11)21(32)19-22(27)28-16-6-5-10(9-29(16)19)20(30)17-12(23)3-2-4-13(17)24/h2-9H,27H2,1H3
InChIKeyTXYDVOWCSZIRIZ-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.48
Rot. Bonds5

About [2-amino-3-(2,6-difluoro-4-methoxybenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone

[2-amino-3-(2,6-difluoro-4-methoxybenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone (PubChem CID 5330621) has the molecular formula C22H13F4N3O2S and a molecular weight of 459.42 g/mol. Its IUPAC name is [2-amino-3-(2,6-difluoro-4-methoxybenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone.

Molecular Properties

Compound Name[2-amino-3-(2,6-difluoro-4-methoxybenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone
PubChem CID5330621
Molecular FormulaC22H13F4N3O2S
Molecular Weight459.42 g/mol
Exact Mass459.07
IUPAC Name[2-amino-3-(2,6-difluoro-4-methoxybenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone
SMILESCOc1cc(F)c(C(=S)c2c(N)nc3ccc(C(=O)c4c(F)cccc4F)cn23)c(F)c1
InChIInChI=1S/C22H13F4N3O2S/c1-31-11-7-14(25)18(15(26)8-11)21(32)19-22(27)28-16-6-5-10(9-29(16)19)20(30)17-12(23)3-2-4-13(17)24/h2-9H,27H2,1H3
InChIKeyTXYDVOWCSZIRIZ-UHFFFAOYSA-N
XLogP4.48
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-amino-3-(2,6-difluoro-4-methoxybenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone?
The IUPAC name of [2-amino-3-(2,6-difluoro-4-methoxybenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone (CID 5330621) is [2-amino-3-(2,6-difluoro-4-methoxybenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone.
What is the SMILES notation for [2-amino-3-(2,6-difluoro-4-methoxybenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone?
The canonical SMILES for [2-amino-3-(2,6-difluoro-4-methoxybenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone is COc1cc(F)c(C(=S)c2c(N)nc3ccc(C(=O)c4c(F)cccc4F)cn23)c(F)c1.
What is the InChIKey of [2-amino-3-(2,6-difluoro-4-methoxybenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone?
The InChIKey is TXYDVOWCSZIRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F4N3O2S/c1-31-11-7-14(25)18(15(26)8-11)21(32)19-22(27)28-16-6-5-10(9-29(16)19)20(30)17-12(23)3-2-4-13(17)24/h2-9H,27H2,1H3.
What are the key properties of [2-amino-3-(2,6-difluoro-4-methoxybenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone?
[2-amino-3-(2,6-difluoro-4-methoxybenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone has a molecular weight of 459.42 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-(2,6-difluoro-4-methoxybenzenecarbothioyl)imidazo[1,2-a]pyridin-6-yl]-(2,6-difluorophenyl)methanone is sourced from PubChem (CID 5330621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).