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

C11H12ClN3O2S — CID 142382049

IUPAC2-but-1-en-2-yloxy-3-chloro-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
SMILESC=C(CC)OC1C(Cl)=C(C)C(=O)N1c1ncns1
InChIInChI=1S/C11H12ClN3O2S/c1-4-6(2)17-10-8(12)7(3)9(16)15(10)11-13-5-14-18-11/h5,10H,2,4H2,1,3H3
InChIKeyYQHBMRPBNJEDAG-UHFFFAOYSA-N
MW285.76 g/mol
LogP2.66
Rot. Bonds4

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

2-but-1-en-2-yloxy-3-chloro-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one (PubChem CID 142382049) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 2-but-1-en-2-yloxy-3-chloro-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-but-1-en-2-yloxy-3-chloro-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
PubChem CID142382049
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name2-but-1-en-2-yloxy-3-chloro-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
SMILESC=C(CC)OC1C(Cl)=C(C)C(=O)N1c1ncns1
InChIInChI=1S/C11H12ClN3O2S/c1-4-6(2)17-10-8(12)7(3)9(16)15(10)11-13-5-14-18-11/h5,10H,2,4H2,1,3H3
InChIKeyYQHBMRPBNJEDAG-UHFFFAOYSA-N
XLogP2.66
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-but-1-en-2-yloxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
CID 142382047
2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
CID 135164315
[4-chloro-3-methyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-2H-pyrrol-2-yl] propanoate
CID 146228574
[3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate
CID 135150449
1-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one
CID 135164334
2-[1-(1,2,4-thiadiazol-5-yl)piperidin-4-yl]oxyacetic acid
CID 65270887
ethyl 2-amino-2-sulfanylideneacetate;ethyl 1,2,4-thiadiazole-5-carboxylate
CID 159977123
ethyl 2-[(1R)-1-(4-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
CID 2144238
ethyl 4-[(4-chlorophenyl)methylidene]-1-(4-ethoxyphenyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 3800522
chlorobenzene;diethyl 2-methylidenepropanedioate
CID 174760739
3-chloro-2-hydroxy-4-methyl-1-[1-methyl-5-(2-methylpentan-2-yl)pyrazol-3-yl]-2H-pyrrol-5-one
CID 123591447
5-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-1,2,4-thiadiazole
CID 127008865

Frequently Asked Questions

What is the IUPAC name of 2-but-1-en-2-yloxy-3-chloro-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
The IUPAC name of 2-but-1-en-2-yloxy-3-chloro-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one (CID 142382049) is 2-but-1-en-2-yloxy-3-chloro-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-but-1-en-2-yloxy-3-chloro-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
The canonical SMILES for 2-but-1-en-2-yloxy-3-chloro-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one is C=C(CC)OC1C(Cl)=C(C)C(=O)N1c1ncns1.
What is the InChIKey of 2-but-1-en-2-yloxy-3-chloro-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
The InChIKey is YQHBMRPBNJEDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c1-4-6(2)17-10-8(12)7(3)9(16)15(10)11-13-5-14-18-11/h5,10H,2,4H2,1,3H3.
What are the key properties of 2-but-1-en-2-yloxy-3-chloro-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
2-but-1-en-2-yloxy-3-chloro-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one has a molecular weight of 285.76 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-en-2-yloxy-3-chloro-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 142382049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).