4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one

C25H22N2O4S2 — CID 57014635

IUPAC4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one
SMILESCC(C)Oc1ccc(C2(O)OC(=O)C(Cc3cccs3)=C2Cc2ccc3nsnc3c2)cc1
InChIInChI=1S/C25H22N2O4S2/c1-15(2)30-18-8-6-17(7-9-18)25(29)21(12-16-5-10-22-23(13-16)27-33-26-22)20(24(28)31-25)14-19-4-3-11-32-19/h3-11,13,15,29H,12,14H2,1-2H3
InChIKeyUBRVGHAAJJZLJL-UHFFFAOYSA-N
MW478.60 g/mol
LogP5.02
Rot. Bonds7

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

4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one (PubChem CID 57014635) has the molecular formula C25H22N2O4S2 and a molecular weight of 478.60 g/mol. Its IUPAC name is 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one.

Molecular Properties

Compound Name4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one
PubChem CID57014635
Molecular FormulaC25H22N2O4S2
Molecular Weight478.60 g/mol
Exact Mass478.10
IUPAC Name4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one
SMILESCC(C)Oc1ccc(C2(O)OC(=O)C(Cc3cccs3)=C2Cc2ccc3nsnc3c2)cc1
InChIInChI=1S/C25H22N2O4S2/c1-15(2)30-18-8-6-17(7-9-18)25(29)21(12-16-5-10-22-23(13-16)27-33-26-22)20(24(28)31-25)14-19-4-3-11-32-19/h3-11,13,15,29H,12,14H2,1-2H3
InChIKeyUBRVGHAAJJZLJL-UHFFFAOYSA-N
XLogP5.02
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.60
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-methoxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one
CID 57124173
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one
CID 57173350
4-(3H-benzimidazol-5-ylmethyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)furan-2-one
CID 70062735
5-(4-aminophenyl)-3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one
CID 57254084
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-propoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one
CID 57282381
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-4-[[3-methoxy-4,5-di(propan-2-yloxy)phenyl]methyl]-5-(4-methylphenyl)furan-2-one;3-methoxy-4,5-di(propan-2-yloxy)benzaldehyde
CID 160927196
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)-5-(3-chloro-4-methoxyphenyl)-5-hydroxy-4-(thiophen-2-ylmethyl)furan-2-one;thiophene-2-carbaldehyde
CID 159121872
3-(2,1,3-benzothiadiazol-5-yl)-4-[(3,4-dimethoxyphenyl)methyl]-5-(3,4-dimethylphenyl)-5-hydroxyfuran-2-one
CID 19364371
3-(2,1,3-benzothiadiazol-5-yl)-5-hydroxy-5-(4-phenylmethoxyphenyl)-4-(thiophen-3-ylmethyl)furan-2-one;thiophene-3-carbaldehyde
CID 159688675
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-(3,4-dimethoxyphenyl)-4-[(3,4-dimethoxyphenyl)methyl]-5-hydroxyfuran-2-one;3,4-dimethoxybenzaldehyde
CID 158739109

Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one?
The IUPAC name of 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one (CID 57014635) is 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one.
What is the SMILES notation for 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one?
The canonical SMILES for 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one is CC(C)Oc1ccc(C2(O)OC(=O)C(Cc3cccs3)=C2Cc2ccc3nsnc3c2)cc1.
What is the InChIKey of 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one?
The InChIKey is UBRVGHAAJJZLJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O4S2/c1-15(2)30-18-8-6-17(7-9-18)25(29)21(12-16-5-10-22-23(13-16)27-33-26-22)20(24(28)31-25)14-19-4-3-11-32-19/h3-11,13,15,29H,12,14H2,1-2H3.
What are the key properties of 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one?
4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one has a molecular weight of 478.60 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzothiadiazol-5-ylmethyl)-5-hydroxy-5-(4-propan-2-yloxyphenyl)-3-(thiophen-2-ylmethyl)furan-2-one is sourced from PubChem (CID 57014635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).