5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one

C26H18N4O4S — CID 57196513

IUPAC5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one
SMILESCOc1ccc(C2=C(Cc3ccc4nccnc4c3)C(O)(c3ccc4nsnc4c3)OC2=O)cc1
InChIInChI=1S/C26H18N4O4S/c1-33-18-6-3-16(4-7-18)24-19(12-15-2-8-20-22(13-15)28-11-10-27-20)26(32,34-25(24)31)17-5-9-21-23(14-17)30-35-29-21/h2-11,13-14,32H,12H2,1H3
InChIKeySFQQVVVALYPWIF-UHFFFAOYSA-N
MW482.52 g/mol
LogP4.04
Rot. Bonds5

About 5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one

5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one (PubChem CID 57196513) has the molecular formula C26H18N4O4S and a molecular weight of 482.52 g/mol. Its IUPAC name is 5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one.

Molecular Properties

Compound Name5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one
PubChem CID57196513
Molecular FormulaC26H18N4O4S
Molecular Weight482.52 g/mol
Exact Mass482.10
IUPAC Name5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one
SMILESCOc1ccc(C2=C(Cc3ccc4nccnc4c3)C(O)(c3ccc4nsnc4c3)OC2=O)cc1
InChIInChI=1S/C26H18N4O4S/c1-33-18-6-3-16(4-7-18)24-19(12-15-2-8-20-22(13-15)28-11-10-27-20)26(32,34-25(24)31)17-5-9-21-23(14-17)30-35-29-21/h2-11,13-14,32H,12H2,1H3
InChIKeySFQQVVVALYPWIF-UHFFFAOYSA-N
XLogP4.04
TPSA107.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one?
The IUPAC name of 5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one (CID 57196513) is 5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one.
What is the SMILES notation for 5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one?
The canonical SMILES for 5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one is COc1ccc(C2=C(Cc3ccc4nccnc4c3)C(O)(c3ccc4nsnc4c3)OC2=O)cc1.
What is the InChIKey of 5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one?
The InChIKey is SFQQVVVALYPWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N4O4S/c1-33-18-6-3-16(4-7-18)24-19(12-15-2-8-20-22(13-15)28-11-10-27-20)26(32,34-25(24)31)17-5-9-21-23(14-17)30-35-29-21/h2-11,13-14,32H,12H2,1H3.
What are the key properties of 5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one?
5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one has a molecular weight of 482.52 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one is sourced from PubChem (CID 57196513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).