3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one

C26H16F2N4O4S — CID 57107001

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one
SMILESO=C1OC(O)(c2ccc(OC(F)F)cc2)C(Cc2ccc3nccnc3c2)=C1c1ccc2nsnc2c1
InChIInChI=1S/C26H16F2N4O4S/c27-25(28)35-17-5-3-16(4-6-17)26(34)18(11-14-1-7-19-21(12-14)30-10-9-29-19)23(24(33)36-26)15-2-8-20-22(13-15)32-37-31-20/h1-10,12-13,25,34H,11H2
InChIKeyKZJZSWZEFUVPPW-UHFFFAOYSA-N
MW518.50 g/mol
LogP4.63
Rot. Bonds6

About 3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one

3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one (PubChem CID 57107001) has the molecular formula C26H16F2N4O4S and a molecular weight of 518.50 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one
PubChem CID57107001
Molecular FormulaC26H16F2N4O4S
Molecular Weight518.50 g/mol
Exact Mass518.09
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one
SMILESO=C1OC(O)(c2ccc(OC(F)F)cc2)C(Cc2ccc3nccnc3c2)=C1c1ccc2nsnc2c1
InChIInChI=1S/C26H16F2N4O4S/c27-25(28)35-17-5-3-16(4-6-17)26(34)18(11-14-1-7-19-21(12-14)30-10-9-29-19)23(24(33)36-26)15-2-8-20-22(13-15)32-37-31-20/h1-10,12-13,25,34H,11H2
InChIKeyKZJZSWZEFUVPPW-UHFFFAOYSA-N
XLogP4.63
TPSA107.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one (CID 57107001) is 3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one is O=C1OC(O)(c2ccc(OC(F)F)cc2)C(Cc2ccc3nccnc3c2)=C1c1ccc2nsnc2c1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one?
The InChIKey is KZJZSWZEFUVPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16F2N4O4S/c27-25(28)35-17-5-3-16(4-6-17)26(34)18(11-14-1-7-19-21(12-14)30-10-9-29-19)23(24(33)36-26)15-2-8-20-22(13-15)32-37-31-20/h1-10,12-13,25,34H,11H2.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one has a molecular weight of 518.50 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(quinoxalin-6-ylmethyl)furan-2-one is sourced from PubChem (CID 57107001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).