4-tert-butyl-2-hydroxy-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one

C10H13N3O2S — CID 135164352

IUPAC4-tert-butyl-2-hydroxy-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
SMILESCC(C)(C)C1=CC(O)N(c2ncns2)C1=O
InChIInChI=1S/C10H13N3O2S/c1-10(2,3)6-4-7(14)13(8(6)15)9-11-5-12-16-9/h4-5,7,14H,1-3H3
InChIKeyYZKUTSTWYVFIRC-UHFFFAOYSA-N
MW239.30 g/mol
LogP1.18
Rot. Bonds1

About 4-tert-butyl-2-hydroxy-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one

4-tert-butyl-2-hydroxy-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one (PubChem CID 135164352) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is 4-tert-butyl-2-hydroxy-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-tert-butyl-2-hydroxy-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
PubChem CID135164352
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name4-tert-butyl-2-hydroxy-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
SMILESCC(C)(C)C1=CC(O)N(c2ncns2)C1=O
InChIInChI=1S/C10H13N3O2S/c1-10(2,3)6-4-7(14)13(8(6)15)9-11-5-12-16-9/h4-5,7,14H,1-3H3
InChIKeyYZKUTSTWYVFIRC-UHFFFAOYSA-N
XLogP1.18
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-hydroxy-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
The IUPAC name of 4-tert-butyl-2-hydroxy-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one (CID 135164352) is 4-tert-butyl-2-hydroxy-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-tert-butyl-2-hydroxy-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
The canonical SMILES for 4-tert-butyl-2-hydroxy-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one is CC(C)(C)C1=CC(O)N(c2ncns2)C1=O.
What is the InChIKey of 4-tert-butyl-2-hydroxy-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
The InChIKey is YZKUTSTWYVFIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-10(2,3)6-4-7(14)13(8(6)15)9-11-5-12-16-9/h4-5,7,14H,1-3H3.
What are the key properties of 4-tert-butyl-2-hydroxy-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
4-tert-butyl-2-hydroxy-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one has a molecular weight of 239.30 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-hydroxy-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 135164352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).