2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile

C16H13N3O4S — CID 91600856

IUPAC2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile
SMILESN#CCc1cccc(-c2ccc(O)c(N3C=C(O)NS3(=O)=O)c2)c1
InChIInChI=1S/C16H13N3O4S/c17-7-6-11-2-1-3-12(8-11)13-4-5-15(20)14(9-13)19-10-16(21)18-24(19,22)23/h1-5,8-10,18,20-21H,6H2
InChIKeyWEEDBGOWXRAUJI-UHFFFAOYSA-N
MW343.36 g/mol
LogP2.14
Rot. Bonds3

About 2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile

2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile (PubChem CID 91600856) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile
PubChem CID91600856
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile
SMILESN#CCc1cccc(-c2ccc(O)c(N3C=C(O)NS3(=O)=O)c2)c1
InChIInChI=1S/C16H13N3O4S/c17-7-6-11-2-1-3-12(8-11)13-4-5-15(20)14(9-13)19-10-16(21)18-24(19,22)23/h1-5,8-10,18,20-21H,6H2
InChIKeyWEEDBGOWXRAUJI-UHFFFAOYSA-N
XLogP2.14
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile with MolForge

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Related Compounds

2-[3-(4-chlorophenyl)phenyl]acetonitrile
CID 22371480
2-[3-[6-hydroxy-7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]propyl]benzonitrile
CID 91090339
2-(3-naphthalen-2-ylphenyl)acetonitrile
CID 118847574
5-[2-hydroxy-5-(7-hydroxy-6,6-dimethylheptyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91406534
3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalene-2,6-diol
CID 91098323
2-[4-(3-hydroxyphenyl)phenyl]acetonitrile
CID 70503245
5-(5-benzyl-2-phenylmethoxyphenyl)-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91349833
5-[2-hydroxy-4-(3-hydroxy-2,2-dimethyl-3-phenylpropyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91043077
5-[2-hydroxy-4-(1-hydroxyethyl)phenyl]-1,1-dioxo-2H-1,2,5-thiadiazol-3-ol
CID 91097665
1,1-dioxo-5-[2-phenylmethoxy-4-(3-phenylprop-1-enyl)phenyl]-2H-1,2,5-thiadiazol-3-ol
CID 90975923
3-[[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]methyl]-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 91475996
4-[7-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)naphthalen-2-yl]-2-methylbutanenitrile
CID 91413222

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile (CID 91600856) is 2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile is N#CCc1cccc(-c2ccc(O)c(N3C=C(O)NS3(=O)=O)c2)c1.
What is the InChIKey of 2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile?
The InChIKey is WEEDBGOWXRAUJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c17-7-6-11-2-1-3-12(8-11)13-4-5-15(20)14(9-13)19-10-16(21)18-24(19,22)23/h1-5,8-10,18,20-21H,6H2.
What are the key properties of 2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile?
2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile has a molecular weight of 343.36 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-hydroxy-3-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]phenyl]acetonitrile is sourced from PubChem (CID 91600856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).