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

C18H16N4O6S — CID 91475996

IUPAC3-[[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
SMILESO=C1NC(Cc2ccc(N3C=C(O)NS3(=O)=O)c(O)c2)C(=O)Nc2ccccc21
InChIInChI=1S/C18H16N4O6S/c23-15-8-10(5-6-14(15)22-9-16(24)21-29(22,27)28)7-13-18(26)19-12-4-2-1-3-11(12)17(25)20-13/h1-6,8-9,13,21,23-24H,7H2,(H,19,26)(H,20,25)
InChIKeyDOUOODBNIAUXQQ-UHFFFAOYSA-N
MW416.42 g/mol
LogP0.70
Rot. Bonds3

About 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

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 (PubChem CID 91475996) has the molecular formula C18H16N4O6S and a molecular weight of 416.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID91475996
Molecular FormulaC18H16N4O6S
Molecular Weight416.42 g/mol
Exact Mass416.08
IUPAC Name3-[[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
SMILESO=C1NC(Cc2ccc(N3C=C(O)NS3(=O)=O)c(O)c2)C(=O)Nc2ccccc21
InChIInChI=1S/C18H16N4O6S/c23-15-8-10(5-6-14(15)22-9-16(24)21-29(22,27)28)7-13-18(26)19-12-4-2-1-3-11(12)17(25)20-13/h1-6,8-9,13,21,23-24H,7H2,(H,19,26)(H,20,25)
InChIKeyDOUOODBNIAUXQQ-UHFFFAOYSA-N
XLogP0.70
TPSA148.07 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 50.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC(Cc2ccc(N3C=C(O)NS3(=O)=O)c(O)c2)C(=O)Nc2ccccc21.
What is the InChIKey of 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?
The InChIKey is DOUOODBNIAUXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O6S/c23-15-8-10(5-6-14(15)22-9-16(24)21-29(22,27)28)7-13-18(26)19-12-4-2-1-3-11(12)17(25)20-13/h1-6,8-9,13,21,23-24H,7H2,(H,19,26)(H,20,25).
What are the key properties of 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?
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 has a molecular weight of 416.42 g/mol, XLogP of 0.70, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91475996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).