1-(3-chloro-4-methoxyphenyl)-3-[7-(2-fluoro-3-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one

C22H17ClFN3O2S — CID 158343144

IUPAC1-(3-chloro-4-methoxyphenyl)-3-[7-(2-fluoro-3-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
SMILESCOc1ccc(CC(=O)Cc2cnc3sc(C)nc3c2-c2cccnc2F)cc1Cl
InChIInChI=1S/C22H17ClFN3O2S/c1-12-27-20-19(16-4-3-7-25-21(16)24)14(11-26-22(20)30-12)10-15(28)8-13-5-6-18(29-2)17(23)9-13/h3-7,9,11H,8,10H2,1-2H3
InChIKeyGRKADJAFXZTWHD-UHFFFAOYSA-N
MW441.92 g/mol
LogP5.22
Rot. Bonds6

About 1-(3-chloro-4-methoxyphenyl)-3-[7-(2-fluoro-3-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one

1-(3-chloro-4-methoxyphenyl)-3-[7-(2-fluoro-3-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one (PubChem CID 158343144) has the molecular formula C22H17ClFN3O2S and a molecular weight of 441.92 g/mol. Its IUPAC name is 1-(3-chloro-4-methoxyphenyl)-3-[7-(2-fluoro-3-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one.

Molecular Properties

Compound Name1-(3-chloro-4-methoxyphenyl)-3-[7-(2-fluoro-3-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
PubChem CID158343144
Molecular FormulaC22H17ClFN3O2S
Molecular Weight441.92 g/mol
Exact Mass441.07
IUPAC Name1-(3-chloro-4-methoxyphenyl)-3-[7-(2-fluoro-3-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one
SMILESCOc1ccc(CC(=O)Cc2cnc3sc(C)nc3c2-c2cccnc2F)cc1Cl
InChIInChI=1S/C22H17ClFN3O2S/c1-12-27-20-19(16-4-3-7-25-21(16)24)14(11-26-22(20)30-12)10-15(28)8-13-5-6-18(29-2)17(23)9-13/h3-7,9,11H,8,10H2,1-2H3
InChIKeyGRKADJAFXZTWHD-UHFFFAOYSA-N
XLogP5.22
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.92
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[7-(2-fluoro-3-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?
The IUPAC name of 1-(3-chloro-4-methoxyphenyl)-3-[7-(2-fluoro-3-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one (CID 158343144) is 1-(3-chloro-4-methoxyphenyl)-3-[7-(2-fluoro-3-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one.
What is the SMILES notation for 1-(3-chloro-4-methoxyphenyl)-3-[7-(2-fluoro-3-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?
The canonical SMILES for 1-(3-chloro-4-methoxyphenyl)-3-[7-(2-fluoro-3-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one is COc1ccc(CC(=O)Cc2cnc3sc(C)nc3c2-c2cccnc2F)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methoxyphenyl)-3-[7-(2-fluoro-3-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?
The InChIKey is GRKADJAFXZTWHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClFN3O2S/c1-12-27-20-19(16-4-3-7-25-21(16)24)14(11-26-22(20)30-12)10-15(28)8-13-5-6-18(29-2)17(23)9-13/h3-7,9,11H,8,10H2,1-2H3.
What are the key properties of 1-(3-chloro-4-methoxyphenyl)-3-[7-(2-fluoro-3-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one?
1-(3-chloro-4-methoxyphenyl)-3-[7-(2-fluoro-3-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one has a molecular weight of 441.92 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methoxyphenyl)-3-[7-(2-fluoro-3-pyridinyl)-2-methyl-[1,3]thiazolo[5,4-b]pyridin-6-yl]propan-2-one is sourced from PubChem (CID 158343144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).