3,5-dichloro-6-[(3-ethylphenoxy)methyl]-1-[2-[4-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]ethyl]pyridin-2-one

C23H21Cl2N3O4S — CID 70916983

IUPAC3,5-dichloro-6-[(3-ethylphenoxy)methyl]-1-[2-[4-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]ethyl]pyridin-2-one
SMILESCCc1cccc(OCc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C3=NS(=O)ON3)cc2)c1
InChIInChI=1S/C23H21Cl2N3O4S/c1-2-15-4-3-5-18(12-15)31-14-21-19(24)13-20(25)23(29)28(21)11-10-16-6-8-17(9-7-16)22-26-32-33(30)27-22/h3-9,12-13H,2,10-11,14H2,1H3,(H,26,27)
InChIKeyFBXYOFNBRJBLDO-UHFFFAOYSA-N
MW506.41 g/mol
LogP4.40
Rot. Bonds8

About 3,5-dichloro-6-[(3-ethylphenoxy)methyl]-1-[2-[4-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]ethyl]pyridin-2-one

3,5-dichloro-6-[(3-ethylphenoxy)methyl]-1-[2-[4-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]ethyl]pyridin-2-one (PubChem CID 70916983) has the molecular formula C23H21Cl2N3O4S and a molecular weight of 506.41 g/mol. Its IUPAC name is 3,5-dichloro-6-[(3-ethylphenoxy)methyl]-1-[2-[4-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]ethyl]pyridin-2-one.

Molecular Properties

Compound Name3,5-dichloro-6-[(3-ethylphenoxy)methyl]-1-[2-[4-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]ethyl]pyridin-2-one
PubChem CID70916983
Molecular FormulaC23H21Cl2N3O4S
Molecular Weight506.41 g/mol
Exact Mass505.06
IUPAC Name3,5-dichloro-6-[(3-ethylphenoxy)methyl]-1-[2-[4-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]ethyl]pyridin-2-one
SMILESCCc1cccc(OCc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C3=NS(=O)ON3)cc2)c1
InChIInChI=1S/C23H21Cl2N3O4S/c1-2-15-4-3-5-18(12-15)31-14-21-19(24)13-20(25)23(29)28(21)11-10-16-6-8-17(9-7-16)22-26-32-33(30)27-22/h3-9,12-13H,2,10-11,14H2,1H3,(H,26,27)
InChIKeyFBXYOFNBRJBLDO-UHFFFAOYSA-N
XLogP4.40
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-6-[(3-ethylphenoxy)methyl]-1-[2-[4-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]ethyl]pyridin-2-one?
The IUPAC name of 3,5-dichloro-6-[(3-ethylphenoxy)methyl]-1-[2-[4-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]ethyl]pyridin-2-one (CID 70916983) is 3,5-dichloro-6-[(3-ethylphenoxy)methyl]-1-[2-[4-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]ethyl]pyridin-2-one.
What is the SMILES notation for 3,5-dichloro-6-[(3-ethylphenoxy)methyl]-1-[2-[4-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]ethyl]pyridin-2-one?
The canonical SMILES for 3,5-dichloro-6-[(3-ethylphenoxy)methyl]-1-[2-[4-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]ethyl]pyridin-2-one is CCc1cccc(OCc2c(Cl)cc(Cl)c(=O)n2CCc2ccc(C3=NS(=O)ON3)cc2)c1.
What is the InChIKey of 3,5-dichloro-6-[(3-ethylphenoxy)methyl]-1-[2-[4-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]ethyl]pyridin-2-one?
The InChIKey is FBXYOFNBRJBLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3O4S/c1-2-15-4-3-5-18(12-15)31-14-21-19(24)13-20(25)23(29)28(21)11-10-16-6-8-17(9-7-16)22-26-32-33(30)27-22/h3-9,12-13H,2,10-11,14H2,1H3,(H,26,27).
What are the key properties of 3,5-dichloro-6-[(3-ethylphenoxy)methyl]-1-[2-[4-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]ethyl]pyridin-2-one?
3,5-dichloro-6-[(3-ethylphenoxy)methyl]-1-[2-[4-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]ethyl]pyridin-2-one has a molecular weight of 506.41 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-6-[(3-ethylphenoxy)methyl]-1-[2-[4-(2-oxo-5H-1,2,3,5-oxathiadiazol-4-yl)phenyl]ethyl]pyridin-2-one is sourced from PubChem (CID 70916983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).