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

C12H15N3O2S — CID 142382047

IUPAC2-but-1-en-2-yloxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
SMILESC=C(CC)OC1C(C)=C(C)C(=O)N1c1ncns1
InChIInChI=1S/C12H15N3O2S/c1-5-7(2)17-11-9(4)8(3)10(16)15(11)12-13-6-14-18-12/h6,11H,2,5H2,1,3-4H3
InChIKeyFHHJLUSVPPABFB-UHFFFAOYSA-N
MW265.34 g/mol
LogP2.49
Rot. Bonds4

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

2-but-1-en-2-yloxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one (PubChem CID 142382047) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-but-1-en-2-yloxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-but-1-en-2-yloxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
PubChem CID142382047
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-but-1-en-2-yloxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
SMILESC=C(CC)OC1C(C)=C(C)C(=O)N1c1ncns1
InChIInChI=1S/C12H15N3O2S/c1-5-7(2)17-11-9(4)8(3)10(16)15(11)12-13-6-14-18-12/h6,11H,2,5H2,1,3-4H3
InChIKeyFHHJLUSVPPABFB-UHFFFAOYSA-N
XLogP2.49
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 52.49
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-chloro-4-methyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
CID 142382049
2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
CID 135164315
[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
(2S)-1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one
CID 26885866
2-methoxy-3,4-dimethyl-1-propyl-2H-pyrrol-5-one
CID 25246653
2-hydroxy-3,4-dimethyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
CID 135150698
5-(4-bromo-3,3-dimethylpyrrolidin-1-yl)-1,2,4-thiadiazole
CID 127008865
2-hydroxy-3,4-dimethyl-1-(5-methyl-2-pyridinyl)-2H-pyrrol-5-one
CID 12883955
8-(1,2,4-thiadiazol-5-yl)-8-azabicyclo[3.2.1]octan-3-amine
CID 65275934
1-(4-ethoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3710746

Frequently Asked Questions

What is the IUPAC name of 2-but-1-en-2-yloxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
The IUPAC name of 2-but-1-en-2-yloxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one (CID 142382047) is 2-but-1-en-2-yloxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-but-1-en-2-yloxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
The canonical SMILES for 2-but-1-en-2-yloxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one is C=C(CC)OC1C(C)=C(C)C(=O)N1c1ncns1.
What is the InChIKey of 2-but-1-en-2-yloxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
The InChIKey is FHHJLUSVPPABFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-5-7(2)17-11-9(4)8(3)10(16)15(11)12-13-6-14-18-12/h6,11H,2,5H2,1,3-4H3.
What are the key properties of 2-but-1-en-2-yloxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
2-but-1-en-2-yloxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one has a molecular weight of 265.34 g/mol, XLogP of 2.49, 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-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 142382047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).