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

C11H14ClN3O3S — CID 135150439

IUPAC4-chloro-2-hydroxy-1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]-3-methyl-2H-pyrrol-5-one
SMILESCOC(C)(C)c1nsc(N2C(=O)C(Cl)=C(C)C2O)n1
InChIInChI=1S/C11H14ClN3O3S/c1-5-6(12)8(17)15(7(5)16)10-13-9(14-19-10)11(2,3)18-4/h7,16H,1-4H3
InChIKeySSTPTWPHDMQEGL-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.60
Rot. Bonds3

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

4-chloro-2-hydroxy-1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]-3-methyl-2H-pyrrol-5-one (PubChem CID 135150439) has the molecular formula C11H14ClN3O3S and a molecular weight of 303.77 g/mol. Its IUPAC name is 4-chloro-2-hydroxy-1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]-3-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-chloro-2-hydroxy-1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]-3-methyl-2H-pyrrol-5-one
PubChem CID135150439
Molecular FormulaC11H14ClN3O3S
Molecular Weight303.77 g/mol
Exact Mass303.04
IUPAC Name4-chloro-2-hydroxy-1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]-3-methyl-2H-pyrrol-5-one
SMILESCOC(C)(C)c1nsc(N2C(=O)C(Cl)=C(C)C2O)n1
InChIInChI=1S/C11H14ClN3O3S/c1-5-6(12)8(17)15(7(5)16)10-13-9(14-19-10)11(2,3)18-4/h7,16H,1-4H3
InChIKeySSTPTWPHDMQEGL-UHFFFAOYSA-N
XLogP1.60
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-hydroxy-1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]-3-methyl-2H-pyrrol-5-one?
The IUPAC name of 4-chloro-2-hydroxy-1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]-3-methyl-2H-pyrrol-5-one (CID 135150439) is 4-chloro-2-hydroxy-1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]-3-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-chloro-2-hydroxy-1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]-3-methyl-2H-pyrrol-5-one?
The canonical SMILES for 4-chloro-2-hydroxy-1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]-3-methyl-2H-pyrrol-5-one is COC(C)(C)c1nsc(N2C(=O)C(Cl)=C(C)C2O)n1.
What is the InChIKey of 4-chloro-2-hydroxy-1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]-3-methyl-2H-pyrrol-5-one?
The InChIKey is SSTPTWPHDMQEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O3S/c1-5-6(12)8(17)15(7(5)16)10-13-9(14-19-10)11(2,3)18-4/h7,16H,1-4H3.
What are the key properties of 4-chloro-2-hydroxy-1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]-3-methyl-2H-pyrrol-5-one?
4-chloro-2-hydroxy-1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]-3-methyl-2H-pyrrol-5-one has a molecular weight of 303.77 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-hydroxy-1-[3-(2-methoxypropan-2-yl)-1,2,4-thiadiazol-5-yl]-3-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 135150439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).