[3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate

C13H17N3O4S — CID 135150449

IUPAC[3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate
SMILESCCCc1nsc(N2C(=O)C(C)=C(C)C2OC(=O)OC)n1
InChIInChI=1S/C13H17N3O4S/c1-5-6-9-14-12(21-15-9)16-10(17)7(2)8(3)11(16)20-13(18)19-4/h11H,5-6H2,1-4H3
InChIKeyBSDDPEIBBQZBAR-UHFFFAOYSA-N
MW311.36 g/mol
LogP2.28
Rot. Bonds4

About [3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate

[3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate (PubChem CID 135150449) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is [3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate.

Molecular Properties

Compound Name[3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate
PubChem CID135150449
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name[3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate
SMILESCCCc1nsc(N2C(=O)C(C)=C(C)C2OC(=O)OC)n1
InChIInChI=1S/C13H17N3O4S/c1-5-6-9-14-12(21-15-9)16-10(17)7(2)8(3)11(16)20-13(18)19-4/h11H,5-6H2,1-4H3
InChIKeyBSDDPEIBBQZBAR-UHFFFAOYSA-N
XLogP2.28
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate with MolForge

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Related Compounds

1-(3-ethyl-1,2,4-thiadiazol-5-yl)-2-hydroxy-3,4-dimethyl-2H-pyrrol-5-one
CID 135164334
1-(3-propyl-1,2,4-thiadiazol-5-yl)azetidin-3-ol
CID 65275177
ethyl 1-(3-propyl-1,2,4-thiadiazol-5-yl)piperidine-2-carboxylate
CID 113331456
3-methoxy-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
CID 81078153
2-hydroxy-3,4-dimethyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
CID 135150698
ethyl 2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoate
CID 65276553
(2R)-2-acetamido-3-[(3-propyl-1,2,4-thiadiazol-5-yl)sulfanyl]propanoic acid
CID 107775289
2-methoxy-3-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
CID 106108351
2-(3-propyl-1,2,4-thiadiazol-5-yl)pentan-3-one
CID 65279988
2-amino-N-(3-propyl-1,2,4-thiadiazol-5-yl)acetamide
CID 130736061
2-(3-propyl-1,2,4-thiadiazol-5-yl)-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 65270196
(2S)-2-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
CID 122049343

Frequently Asked Questions

What is the IUPAC name of [3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate?
The IUPAC name of [3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate (CID 135150449) is [3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate.
What is the SMILES notation for [3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate?
The canonical SMILES for [3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate is CCCc1nsc(N2C(=O)C(C)=C(C)C2OC(=O)OC)n1.
What is the InChIKey of [3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate?
The InChIKey is BSDDPEIBBQZBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-5-6-9-14-12(21-15-9)16-10(17)7(2)8(3)11(16)20-13(18)19-4/h11H,5-6H2,1-4H3.
What are the key properties of [3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate?
[3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate has a molecular weight of 311.36 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dimethyl-5-oxo-1-(3-propyl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] methyl carbonate is sourced from PubChem (CID 135150449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).