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

C34H30N6O8S2 — CID 158121834

IUPAC2-[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
SMILESN#Cc1ccc(CCc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)cc1.N#Cc1ccccc1CCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/2C17H15N3O4S/c18-10-14-5-2-12(3-6-14)1-4-13-7-8-15(16(21)9-13)20-11-17(22)19-25(20,23)24;18-10-14-4-2-1-3-13(14)7-5-12-6-8-15(16(21)9-12)20-11-17(22)19-25(20,23)24/h2-3,5-9,21H,1,4,11H2,(H,19,22);1-4,6,8-9,21H,5,7,11H2,(H,19,22)
InChIKeyFRRWBBAMYNOLTH-UHFFFAOYSA-N
MW714.78 g/mol
LogP2.46
Rot. Bonds8

About 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

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 (PubChem CID 158121834) has the molecular formula C34H30N6O8S2 and a molecular weight of 714.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID158121834
Molecular FormulaC34H30N6O8S2
Molecular Weight714.78 g/mol
Exact Mass714.16
IUPAC Name2-[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
SMILESN#Cc1ccc(CCc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)cc1.N#Cc1ccccc1CCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1
InChIInChI=1S/2C17H15N3O4S/c18-10-14-5-2-12(3-6-14)1-4-13-7-8-15(16(21)9-13)20-11-17(22)19-25(20,23)24;18-10-14-4-2-1-3-13(14)7-5-12-6-8-15(16(21)9-12)20-11-17(22)19-25(20,23)24/h2-3,5-9,21H,1,4,11H2,(H,19,22);1-4,6,8-9,21H,5,7,11H2,(H,19,22)
InChIKeyFRRWBBAMYNOLTH-UHFFFAOYSA-N
XLogP2.46
TPSA221.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500714.78
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

5-[2-hydroxy-4-[2-(4-phenoxyphenyl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 24970101
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
5-[2-hydroxy-4-(2-phenylpropyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 24970105
5-[2-hydroxy-4-(3-oxooctyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 159006147
5-[4-[2-(4,6-diamino-1,3,5-triazin-2-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-(2-quinolin-3-ylethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 69187924
1-[3-[3-hydroxy-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]propyl]-3-phenylurea
CID 68556328
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
5-[4-(2,2-dimethyl-3-phenylpropanoyl)-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 69003223
2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile
CID 91090339
5-[2-hydroxy-4-(1H-pyrrol-2-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 171351142
5-[4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-hydroxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 159903987
4-chloro-3-[[3-fluoro-4-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)phenyl]methylamino]benzonitrile
CID 170278811

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1ccc(CCc2ccc(N3CC(=O)NS3(=O)=O)c(O)c2)cc1.N#Cc1ccccc1CCc1ccc(N2CC(=O)NS2(=O)=O)c(O)c1.
What is the InChIKey of 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?
The InChIKey is FRRWBBAMYNOLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H15N3O4S/c18-10-14-5-2-12(3-6-14)1-4-13-7-8-15(16(21)9-13)20-11-17(22)19-25(20,23)24;18-10-14-4-2-1-3-13(14)7-5-12-6-8-15(16(21)9-12)20-11-17(22)19-25(20,23)24/h2-3,5-9,21H,1,4,11H2,(H,19,22);1-4,6,8-9,21H,5,7,11H2,(H,19,22).
What are the key properties of 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?
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 has a molecular weight of 714.78 g/mol, XLogP of 2.46, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158121834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).