2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylbenzonitrile

C17H19N3O4S — CID 174569180

IUPAC2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylbenzonitrile
SMILESCc1cccc(Cc2ccc(N3CC(O)NS3(O)O)c(O)c2)c1C#N
InChIInChI=1S/C17H19N3O4S/c1-11-3-2-4-13(14(11)9-18)7-12-5-6-15(16(21)8-12)20-10-17(22)19-25(20,23)24/h2-6,8,17,19,21-24H,7,10H2,1H3
InChIKeyCPSODVSRTPXNSO-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.47
Rot. Bonds3

About 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylbenzonitrile

2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylbenzonitrile (PubChem CID 174569180) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylbenzonitrile
PubChem CID174569180
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylbenzonitrile
SMILESCc1cccc(Cc2ccc(N3CC(O)NS3(O)O)c(O)c2)c1C#N
InChIInChI=1S/C17H19N3O4S/c1-11-3-2-4-13(14(11)9-18)7-12-5-6-15(16(21)8-12)20-10-17(22)19-25(20,23)24/h2-6,8,17,19,21-24H,7,10H2,1H3
InChIKeyCPSODVSRTPXNSO-UHFFFAOYSA-N
XLogP2.47
TPSA119.98 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylbenzonitrile?
The IUPAC name of 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylbenzonitrile (CID 174569180) is 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylbenzonitrile.
What is the SMILES notation for 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylbenzonitrile?
The canonical SMILES for 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylbenzonitrile is Cc1cccc(Cc2ccc(N3CC(O)NS3(O)O)c(O)c2)c1C#N.
What is the InChIKey of 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylbenzonitrile?
The InChIKey is CPSODVSRTPXNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-11-3-2-4-13(14(11)9-18)7-12-5-6-15(16(21)8-12)20-10-17(22)19-25(20,23)24/h2-6,8,17,19,21-24H,7,10H2,1H3.
What are the key properties of 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylbenzonitrile?
2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylbenzonitrile has a molecular weight of 361.42 g/mol, XLogP of 2.47, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-4-(1,1,4-trihydroxy-1,2,5-thiadiazolidin-2-yl)phenyl]methyl]-6-methylbenzonitrile is sourced from PubChem (CID 174569180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).