3-chloro-2-hydroxy-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one

C7H6ClN3O2S — CID 135164404

IUPAC3-chloro-2-hydroxy-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
SMILESCC1=C(Cl)C(O)N(c2ncns2)C1=O
InChIInChI=1S/C7H6ClN3O2S/c1-3-4(8)6(13)11(5(3)12)7-9-2-10-14-7/h2,6,13H,1H3
InChIKeyOZAIZJQBSCVHFD-UHFFFAOYSA-N
MW231.66 g/mol
LogP0.72
Rot. Bonds1

About 3-chloro-2-hydroxy-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one

3-chloro-2-hydroxy-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one (PubChem CID 135164404) has the molecular formula C7H6ClN3O2S and a molecular weight of 231.66 g/mol. Its IUPAC name is 3-chloro-2-hydroxy-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-chloro-2-hydroxy-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
PubChem CID135164404
Molecular FormulaC7H6ClN3O2S
Molecular Weight231.66 g/mol
Exact Mass230.99
IUPAC Name3-chloro-2-hydroxy-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
SMILESCC1=C(Cl)C(O)N(c2ncns2)C1=O
InChIInChI=1S/C7H6ClN3O2S/c1-3-4(8)6(13)11(5(3)12)7-9-2-10-14-7/h2,6,13H,1H3
InChIKeyOZAIZJQBSCVHFD-UHFFFAOYSA-N
XLogP0.72
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.66
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-hydroxy-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
The IUPAC name of 3-chloro-2-hydroxy-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one (CID 135164404) is 3-chloro-2-hydroxy-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 3-chloro-2-hydroxy-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
The canonical SMILES for 3-chloro-2-hydroxy-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one is CC1=C(Cl)C(O)N(c2ncns2)C1=O.
What is the InChIKey of 3-chloro-2-hydroxy-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
The InChIKey is OZAIZJQBSCVHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClN3O2S/c1-3-4(8)6(13)11(5(3)12)7-9-2-10-14-7/h2,6,13H,1H3.
What are the key properties of 3-chloro-2-hydroxy-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
3-chloro-2-hydroxy-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one has a molecular weight of 231.66 g/mol, XLogP of 0.72, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-hydroxy-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 135164404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).