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

C29H27FN2O7S — CID 19364071

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
SMILESCCCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1F
InChIInChI=1S/C29H27FN2O7S/c1-5-10-38-23-9-7-18(15-20(23)30)29(34)19(11-16-12-24(35-2)27(37-4)25(13-16)36-3)26(28(33)39-29)17-6-8-21-22(14-17)32-40-31-21/h6-9,12-15,34H,5,10-11H2,1-4H3
InChIKeyWSSLMSSJAAQIFK-UHFFFAOYSA-N
MW566.61 g/mol
LogP5.04
Rot. Bonds10

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

3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one (PubChem CID 19364071) has the molecular formula C29H27FN2O7S and a molecular weight of 566.61 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
PubChem CID19364071
Molecular FormulaC29H27FN2O7S
Molecular Weight566.61 g/mol
Exact Mass566.15
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one
SMILESCCCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1F
InChIInChI=1S/C29H27FN2O7S/c1-5-10-38-23-9-7-18(15-20(23)30)29(34)19(11-16-12-24(35-2)27(37-4)25(13-16)36-3)26(28(33)39-29)17-6-8-21-22(14-17)32-40-31-21/h6-9,12-15,34H,5,10-11H2,1-4H3
InChIKeyWSSLMSSJAAQIFK-UHFFFAOYSA-N
XLogP5.04
TPSA109.23 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.61
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one (CID 19364071) is 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one is CCCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cc(OC)c(OC)c(OC)c2)cc1F.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
The InChIKey is WSSLMSSJAAQIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O7S/c1-5-10-38-23-9-7-18(15-20(23)30)29(34)19(11-16-12-24(35-2)27(37-4)25(13-16)36-3)26(28(33)39-29)17-6-8-21-22(14-17)32-40-31-21/h6-9,12-15,34H,5,10-11H2,1-4H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one has a molecular weight of 566.61 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(3,4,5-trimethoxyphenyl)methyl]furan-2-one is sourced from PubChem (CID 19364071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).