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

C22H14F2N2O4S2 — CID 57038108

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one
SMILESO=C1OC(O)(c2ccc(OC(F)F)cc2)C(Cc2ccsc2)=C1c1ccc2nsnc2c1
InChIInChI=1S/C22H14F2N2O4S2/c23-21(24)29-15-4-2-14(3-5-15)22(28)16(9-12-7-8-31-11-12)19(20(27)30-22)13-1-6-17-18(10-13)26-32-25-17/h1-8,10-11,21,28H,9H2
InChIKeyXRYZBENORXXUES-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.75
Rot. Bonds6

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

3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one (PubChem CID 57038108) has the molecular formula C22H14F2N2O4S2 and a molecular weight of 472.49 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one
PubChem CID57038108
Molecular FormulaC22H14F2N2O4S2
Molecular Weight472.49 g/mol
Exact Mass472.04
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one
SMILESO=C1OC(O)(c2ccc(OC(F)F)cc2)C(Cc2ccsc2)=C1c1ccc2nsnc2c1
InChIInChI=1S/C22H14F2N2O4S2/c23-21(24)29-15-4-2-14(3-5-15)22(28)16(9-12-7-8-31-11-12)19(20(27)30-22)13-1-6-17-18(10-13)26-32-25-17/h1-8,10-11,21,28H,9H2
InChIKeyXRYZBENORXXUES-UHFFFAOYSA-N
XLogP4.75
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-(thiophen-3-ylmethyl)furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one (CID 57038108) is 3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one is O=C1OC(O)(c2ccc(OC(F)F)cc2)C(Cc2ccsc2)=C1c1ccc2nsnc2c1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one?
The InChIKey is XRYZBENORXXUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N2O4S2/c23-21(24)29-15-4-2-14(3-5-15)22(28)16(9-12-7-8-31-11-12)19(20(27)30-22)13-1-6-17-18(10-13)26-32-25-17/h1-8,10-11,21,28H,9H2.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-5-[4-(difluoromethoxy)phenyl]-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one has a molecular weight of 472.49 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-(thiophen-3-ylmethyl)furan-2-one is sourced from PubChem (CID 57038108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).