5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C32H36N4O10S2 — CID 161261359

IUPAC5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1)C(=O)c1ccccc1.CCC(=O)C(C)Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C18H18N2O5S.C14H18N2O5S/c1-12(18(23)14-5-3-2-4-6-14)9-13-7-8-15(16(21)10-13)20-11-17(22)19-26(20,24)25;1-3-12(17)9(2)6-10-4-5-11(13(18)7-10)16-8-14(19)15-22(16,20)21/h2-8,10,12,21H,9,11H2,1H3,(H,19,22);4-5,7,9,18H,3,6,8H2,1-2H3,(H,15,19)
InChIKeyVCOZUALUWLBVPS-UHFFFAOYSA-N
MW700.79 g/mol
LogP2.37
Rot. Bonds10

About 5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 161261359) has the molecular formula C32H36N4O10S2 and a molecular weight of 700.79 g/mol. Its IUPAC name is 5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID161261359
Molecular FormulaC32H36N4O10S2
Molecular Weight700.79 g/mol
Exact Mass700.19
IUPAC Name5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCC(Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1)C(=O)c1ccccc1.CCC(=O)C(C)Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C18H18N2O5S.C14H18N2O5S/c1-12(18(23)14-5-3-2-4-6-14)9-13-7-8-15(16(21)10-13)20-11-17(22)19-26(20,24)25;1-3-12(17)9(2)6-10-4-5-11(13(18)7-10)16-8-14(19)15-22(16,20)21/h2-8,10,12,21H,9,11H2,1H3,(H,19,22);4-5,7,9,18H,3,6,8H2,1-2H3,(H,15,19)
InChIKeyVCOZUALUWLBVPS-UHFFFAOYSA-N
XLogP2.37
TPSA207.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.79
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Related Compounds

5-[4-(2-benzoylbutyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 69091280
5-[2-hydroxy-4-(2-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 24970105
5-[2-Benzyloxy-4-(2-methyl-3-oxo-pentyl)-phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one potassium salt
CID 69001892
5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 69003223
5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 24970101
5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 159006147
N-[(2R)-3-(2-aminoanilino)-1-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]but-3-en-2-yl]benzenesulfonamide
CID 89325373
3-[4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-3-hydroxyphenyl]-2-methoxy-1-phenylpropan-1-one
CID 90849701
2-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzonitrile;4-[2-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]ethyl]benzonitrile
CID 158121834
5-[2-hydroxy-4-[2-(4-methylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(4-octylphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 159403241
1-[2-[[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]phenyl]-N,N-dimethylmethanesulfonamide
CID 59850298
2-benzyl-3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-1-phenylpropan-1-one
CID 91142226

Frequently Asked Questions

What is the IUPAC name of 5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 161261359) is 5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CC(Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1)C(=O)c1ccccc1.CCC(=O)C(C)Cc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1.
What is the InChIKey of 5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is VCOZUALUWLBVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S.C14H18N2O5S/c1-12(18(23)14-5-3-2-4-6-14)9-13-7-8-15(16(21)10-13)20-11-17(22)19-26(20,24)25;1-3-12(17)9(2)6-10-4-5-11(13(18)7-10)16-8-14(19)15-22(16,20)21/h2-8,10,12,21H,9,11H2,1H3,(H,19,22);4-5,7,9,18H,3,6,8H2,1-2H3,(H,15,19).
What are the key properties of 5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 700.79 g/mol, XLogP of 2.37, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hydroxy-4-(2-methyl-3-oxopentyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-methyl-3-oxo-3-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 161261359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).