3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one

C23H17FN2O5S2 — CID 57028066

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one
SMILESCOc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(OC)c(F)c2)s1
InChIInChI=1S/C23H17FN2O5S2/c1-29-19-7-4-13(10-16(19)24)23(28)15(11-14-5-8-20(30-2)32-14)21(22(27)31-23)12-3-6-17-18(9-12)26-33-25-17/h3-10,28H,11H2,1-2H3
InChIKeyUVXXBYRUJCFMLT-UHFFFAOYSA-N
MW484.53 g/mol
LogP4.31
Rot. Bonds6

About 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one

3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one (PubChem CID 57028066) has the molecular formula C23H17FN2O5S2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one
PubChem CID57028066
Molecular FormulaC23H17FN2O5S2
Molecular Weight484.53 g/mol
Exact Mass484.06
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one
SMILESCOc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(OC)c(F)c2)s1
InChIInChI=1S/C23H17FN2O5S2/c1-29-19-7-4-13(10-16(19)24)23(28)15(11-14-5-8-20(30-2)32-14)21(22(27)31-23)12-3-6-17-18(9-12)26-33-25-17/h3-10,28H,11H2,1-2H3
InChIKeyUVXXBYRUJCFMLT-UHFFFAOYSA-N
XLogP4.31
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 54.31
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-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one (CID 57028066) is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one is COc1ccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(OC)c(F)c2)s1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one?
The InChIKey is UVXXBYRUJCFMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O5S2/c1-29-19-7-4-13(10-16(19)24)23(28)15(11-14-5-8-20(30-2)32-14)21(22(27)31-23)12-3-6-17-18(9-12)26-33-25-17/h3-10,28H,11H2,1-2H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one has a molecular weight of 484.53 g/mol, XLogP of 4.31, 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-(3-fluoro-4-methoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one is sourced from PubChem (CID 57028066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).