N-[5-(2,4-dichlorophenyl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide

C22H18Cl2FN3O4S2 — CID 118218729

IUPACN-[5-(2,4-dichlorophenyl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)C(=O)N(c2ccc(Cl)cc2Cl)CC3)c(F)c1
InChIInChI=1S/C22H18Cl2FN3O4S2/c1-2-34(31,32)14-5-3-12(16(25)11-14)9-19(29)27-22-26-17-7-8-28(21(30)20(17)33-22)18-6-4-13(23)10-15(18)24/h3-6,10-11H,2,7-9H2,1H3,(H,26,27,29)
InChIKeyXYPCWUDWEIAZKH-UHFFFAOYSA-N
MW542.44 g/mol
LogP4.77
Rot. Bonds6

About N-[5-(2,4-dichlorophenyl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide

N-[5-(2,4-dichlorophenyl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide (PubChem CID 118218729) has the molecular formula C22H18Cl2FN3O4S2 and a molecular weight of 542.44 g/mol. Its IUPAC name is N-[5-(2,4-dichlorophenyl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[5-(2,4-dichlorophenyl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide
PubChem CID118218729
Molecular FormulaC22H18Cl2FN3O4S2
Molecular Weight542.44 g/mol
Exact Mass541.01
IUPAC NameN-[5-(2,4-dichlorophenyl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)C(=O)N(c2ccc(Cl)cc2Cl)CC3)c(F)c1
InChIInChI=1S/C22H18Cl2FN3O4S2/c1-2-34(31,32)14-5-3-12(16(25)11-14)9-19(29)27-22-26-17-7-8-28(21(30)20(17)33-22)18-6-4-13(23)10-15(18)24/h3-6,10-11H,2,7-9H2,1H3,(H,26,27,29)
InChIKeyXYPCWUDWEIAZKH-UHFFFAOYSA-N
XLogP4.77
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.44
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dichlorophenyl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide?
The IUPAC name of N-[5-(2,4-dichlorophenyl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide (CID 118218729) is N-[5-(2,4-dichlorophenyl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide.
What is the SMILES notation for N-[5-(2,4-dichlorophenyl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide?
The canonical SMILES for N-[5-(2,4-dichlorophenyl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)Nc2nc3c(s2)C(=O)N(c2ccc(Cl)cc2Cl)CC3)c(F)c1.
What is the InChIKey of N-[5-(2,4-dichlorophenyl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide?
The InChIKey is XYPCWUDWEIAZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2FN3O4S2/c1-2-34(31,32)14-5-3-12(16(25)11-14)9-19(29)27-22-26-17-7-8-28(21(30)20(17)33-22)18-6-4-13(23)10-15(18)24/h3-6,10-11H,2,7-9H2,1H3,(H,26,27,29).
What are the key properties of N-[5-(2,4-dichlorophenyl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide?
N-[5-(2,4-dichlorophenyl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide has a molecular weight of 542.44 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dichlorophenyl)-4-oxo-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl]-2-(4-ethylsulfonyl-2-fluorophenyl)acetamide is sourced from PubChem (CID 118218729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).