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

C14H19N3O5S — CID 90823212

IUPAC3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C14H19N3O5S/c1-9(2)15-13(19)6-4-10-3-5-11(12(18)7-10)17-8-14(20)16-23(17,21)22/h3,5,7-9,16,18,20H,4,6H2,1-2H3,(H,15,19)
InChIKeyMHHOAYIBZFELBF-UHFFFAOYSA-N
MW341.39 g/mol
LogP0.86
Rot. Bonds5

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

3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide (PubChem CID 90823212) has the molecular formula C14H19N3O5S and a molecular weight of 341.39 g/mol. Its IUPAC name is 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide
PubChem CID90823212
Molecular FormulaC14H19N3O5S
Molecular Weight341.39 g/mol
Exact Mass341.10
IUPAC Name3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)CCc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1
InChIInChI=1S/C14H19N3O5S/c1-9(2)15-13(19)6-4-10-3-5-11(12(18)7-10)17-8-14(20)16-23(17,21)22/h3,5,7-9,16,18,20H,4,6H2,1-2H3,(H,15,19)
InChIKeyMHHOAYIBZFELBF-UHFFFAOYSA-N
XLogP0.86
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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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]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide (CID 90823212) is 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide is CC(C)NC(=O)CCc1ccc(N2C=C(O)NS2(=O)=O)c(O)c1.
What is the InChIKey of 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide?
The InChIKey is MHHOAYIBZFELBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O5S/c1-9(2)15-13(19)6-4-10-3-5-11(12(18)7-10)17-8-14(20)16-23(17,21)22/h3,5,7-9,16,18,20H,4,6H2,1-2H3,(H,15,19).
What are the key properties of 3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide?
3-[3-hydroxy-4-(3-hydroxy-1,1-dioxo-2H-1,2,5-thiadiazol-5-yl)phenyl]-N-propan-2-ylpropanamide has a molecular weight of 341.39 g/mol, XLogP of 0.86, 5 rotatable bonds, 4 hydrogen bond donors, and 5 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]-N-propan-2-ylpropanamide is sourced from PubChem (CID 90823212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).