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

C26H23N3O4S — CID 19364115

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cccc(N(C)C)c2)cc1
InChIInChI=1S/C26H23N3O4S/c1-29(2)19-6-4-5-16(13-19)14-21-24(17-7-12-22-23(15-17)28-34-27-22)25(30)33-26(21,31)18-8-10-20(32-3)11-9-18/h4-13,15,31H,14H2,1-3H3
InChIKeyBSALCQCIBYMXOX-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.16
Rot. Bonds6

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

3-(2,1,3-benzothiadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (PubChem CID 19364115) has the molecular formula C26H23N3O4S and a molecular weight of 473.55 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
PubChem CID19364115
Molecular FormulaC26H23N3O4S
Molecular Weight473.55 g/mol
Exact Mass473.14
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cccc(N(C)C)c2)cc1
InChIInChI=1S/C26H23N3O4S/c1-29(2)19-6-4-5-16(13-19)14-21-24(17-7-12-22-23(15-17)28-34-27-22)25(30)33-26(21,31)18-8-10-20(32-3)11-9-18/h4-13,15,31H,14H2,1-3H3
InChIKeyBSALCQCIBYMXOX-UHFFFAOYSA-N
XLogP4.16
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(2,1,3-benzothiadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,1,3-benzoxadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
CID 57293608
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(3-methoxyphenyl)methyl]-5-(4-methylsulfanylphenyl)furan-2-one
CID 54050865
3-(2,1,3-benzothiadiazol-5-yl)-4-(furan-2-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)furan-2-one
CID 15391118
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-methoxyphenyl)-4-[[3,4,5-tri(propan-2-yloxy)phenyl]methyl]furan-2-one
CID 19364007
3-(2,1,3-benzothiadiazol-5-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(3,4,5-trimethoxyphenyl)furan-2-one
CID 19364302
5-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-3-(4-methoxyphenyl)-4-(quinoxalin-6-ylmethyl)furan-2-one
CID 57196513
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[(4-methoxy-3-methylphenyl)methyl]-5-(4-methoxyphenyl)furan-2-one;4-methoxy-3-methylbenzaldehyde
CID 159322681
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[[4-(dimethylamino)phenyl]methyl]-5-hydroxyfuran-2-one
CID 19364159
3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one
CID 19364371
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-hydroxy-4-[(5-methoxythiophen-2-yl)methyl]-5-(4-phenylmethoxyphenyl)furan-2-one
CID 57324009

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one (CID 19364115) is 3-(2,1,3-benzothiadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is COc1ccc(C2(O)OC(=O)C(c3ccc4nsnc4c3)=C2Cc2cccc(N(C)C)c2)cc1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
The InChIKey is BSALCQCIBYMXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O4S/c1-29(2)19-6-4-5-16(13-19)14-21-24(17-7-12-22-23(15-17)28-34-27-22)25(30)33-26(21,31)18-8-10-20(32-3)11-9-18/h4-13,15,31H,14H2,1-3H3.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one?
3-(2,1,3-benzothiadiazol-5-yl)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one has a molecular weight of 473.55 g/mol, XLogP of 4.16, 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)-4-[[3-(dimethylamino)phenyl]methyl]-5-hydroxy-5-(4-methoxyphenyl)furan-2-one is sourced from PubChem (CID 19364115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).