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

C24H20N2O4S2 — CID 57282381

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one
SMILESCCCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccsc2)cc1
InChIInChI=1S/C24H20N2O4S2/c1-2-10-29-18-6-4-17(5-7-18)24(28)19(12-15-9-11-31-14-15)22(23(27)30-24)16-3-8-20-21(13-16)26-32-25-20/h3-9,11,13-14,28H,2,10,12H2,1H3
InChIKeyCVMXTBOULPSWNH-UHFFFAOYSA-N
MW464.57 g/mol
LogP4.94
Rot. Bonds7

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

3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one (PubChem CID 57282381) has the molecular formula C24H20N2O4S2 and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one
PubChem CID57282381
Molecular FormulaC24H20N2O4S2
Molecular Weight464.57 g/mol
Exact Mass464.09
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one
SMILESCCCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccsc2)cc1
InChIInChI=1S/C24H20N2O4S2/c1-2-10-29-18-6-4-17(5-7-18)24(28)19(12-15-9-11-31-14-15)22(23(27)30-24)16-3-8-20-21(13-16)26-32-25-20/h3-9,11,13-14,28H,2,10,12H2,1H3
InChIKeyCVMXTBOULPSWNH-UHFFFAOYSA-N
XLogP4.94
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 54.94
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-hydroxy-5-(4-propoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one (CID 57282381) is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one is CCCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2ccsc2)cc1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one?
The InChIKey is CVMXTBOULPSWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4S2/c1-2-10-29-18-6-4-17(5-7-18)24(28)19(12-15-9-11-31-14-15)22(23(27)30-24)16-3-8-20-21(13-16)26-32-25-20/h3-9,11,13-14,28H,2,10,12H2,1H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one has a molecular weight of 464.57 g/mol, XLogP of 4.94, 7 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-hydroxy-5-(4-propoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one is sourced from PubChem (CID 57282381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).