3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propan-2-yloxyphenyl)-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one

C24H19FN2O4S2 — CID 57168262

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propan-2-yloxyphenyl)-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one
SMILESCC(C)Oc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccsc2)cc1F
InChIInChI=1S/C24H19FN2O4S2/c1-13(2)30-21-6-4-16(11-18(21)25)24(29)17(9-14-7-8-32-12-14)22(23(28)31-24)15-3-5-19-20(10-15)27-33-26-19/h3-8,10-13,29H,9H2,1-2H3
InChIKeyDOJSGEREDVXJPW-UHFFFAOYSA-N
MW482.56 g/mol
LogP5.08
Rot. Bonds6

About 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propan-2-yloxyphenyl)-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one

3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propan-2-yloxyphenyl)-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one (PubChem CID 57168262) has the molecular formula C24H19FN2O4S2 and a molecular weight of 482.56 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propan-2-yloxyphenyl)-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propan-2-yloxyphenyl)-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one
PubChem CID57168262
Molecular FormulaC24H19FN2O4S2
Molecular Weight482.56 g/mol
Exact Mass482.08
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propan-2-yloxyphenyl)-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one
SMILESCC(C)Oc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccsc2)cc1F
InChIInChI=1S/C24H19FN2O4S2/c1-13(2)30-21-6-4-16(11-18(21)25)24(29)17(9-14-7-8-32-12-14)22(23(28)31-24)15-3-5-19-20(10-15)27-33-26-19/h3-8,10-13,29H,9H2,1-2H3
InChIKeyDOJSGEREDVXJPW-UHFFFAOYSA-N
XLogP5.08
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.56
LogP ≤ 55.08
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-(3-fluoro-4-propan-2-yloxyphenyl)-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propan-2-yloxyphenyl)-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one (CID 57168262) is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propan-2-yloxyphenyl)-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propan-2-yloxyphenyl)-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propan-2-yloxyphenyl)-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one is CC(C)Oc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccsc2)cc1F.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propan-2-yloxyphenyl)-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one?
The InChIKey is DOJSGEREDVXJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O4S2/c1-13(2)30-21-6-4-16(11-18(21)25)24(29)17(9-14-7-8-32-12-14)22(23(28)31-24)15-3-5-19-20(10-15)27-33-26-19/h3-8,10-13,29H,9H2,1-2H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propan-2-yloxyphenyl)-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propan-2-yloxyphenyl)-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one has a molecular weight of 482.56 g/mol, XLogP of 5.08, 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-(3-fluoro-4-propan-2-yloxyphenyl)-5-hydroxy-4-(thiophen-3-ylmethyl)furan-2-one is sourced from PubChem (CID 57168262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).