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

C25H20N2O4S2 — CID 54050865

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)furan-2-one
SMILESCOc1cccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(SC)cc2)c1
InChIInChI=1S/C25H20N2O4S2/c1-30-18-5-3-4-15(12-18)13-20-23(16-6-11-21-22(14-16)27-33-26-21)24(28)31-25(20,29)17-7-9-19(32-2)10-8-17/h3-12,14,29H,13H2,1-2H3
InChIKeyLSTRMOGXVKITNK-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.82
Rot. Bonds6

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

3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)furan-2-one (PubChem CID 54050865) has the molecular formula C25H20N2O4S2 and a molecular weight of 476.58 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)furan-2-one
PubChem CID54050865
Molecular FormulaC25H20N2O4S2
Molecular Weight476.58 g/mol
Exact Mass476.09
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)furan-2-one
SMILESCOc1cccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(SC)cc2)c1
InChIInChI=1S/C25H20N2O4S2/c1-30-18-5-3-4-15(12-18)13-20-23(16-6-11-21-22(14-16)27-33-26-21)24(28)31-25(20,29)17-7-9-19(32-2)10-8-17/h3-12,14,29H,13H2,1-2H3
InChIKeyLSTRMOGXVKITNK-UHFFFAOYSA-N
XLogP4.82
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2,1,3-benzothiadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
CID 19364115
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-methylphenyl)furan-2-one
CID 57238302
3-(2,1,3-benzothiadiazol-5-yl)-4-[(4-hexoxy-3,5-dimethoxyphenyl)methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
CID 10153196
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-phenylmethoxyphenyl)furan-2-one
CID 57324009
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one
CID 57173350
N-[4-[[4-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]phenyl]-2-methylbenzenesulfonamide
CID 70205395
3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)methyl]furan-2-one
CID 70063555
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-phenylmethoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one;thiophene-3-carbaldehyde
CID 159688675
2-[2-[[4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-2-hydroxy-5-oxofuran-3-yl]methyl]-5-methoxyphenoxy]acetic acid
CID 70204273
3-(2,1,3-benzothiadiazol-5-yl)-5-(3-fluoro-4-propoxyphenyl)-5-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]furan-2-one
CID 57014079
3-(1,3-benzodioxol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-(pyridin-3-ylmethyl)furan-2-one
CID 10526002
3-(2,1,3-benzothiadiazol-5-yl)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde
CID 159121872

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)furan-2-one (CID 54050865) is 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)furan-2-one is COc1cccc(CC2=C(c3ccc4nsnc4c3)C(=O)OC2(O)c2ccc(SC)cc2)c1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)furan-2-one?
The InChIKey is LSTRMOGXVKITNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O4S2/c1-30-18-5-3-4-15(12-18)13-20-23(16-6-11-21-22(14-16)27-33-26-21)24(28)31-25(20,29)17-7-9-19(32-2)10-8-17/h3-12,14,29H,13H2,1-2H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)furan-2-one has a molecular weight of 476.58 g/mol, XLogP of 4.82, 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-hydroxy-4-[(3-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)furan-2-one is sourced from PubChem (CID 54050865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).