3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one

C9H14N2O2S — CID 20671633

IUPAC3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCNC1CC2SCC(C(C)=O)N2C1=O
InChIInChI=1S/C9H14N2O2S/c1-5(12)7-4-14-8-3-6(10-2)9(13)11(7)8/h6-8,10H,3-4H2,1-2H3
InChIKeyAUFZRNJYCVYWAN-UHFFFAOYSA-N
MW214.29 g/mol
LogP-0.16
Rot. Bonds2

About 3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one

3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one (PubChem CID 20671633) has the molecular formula C9H14N2O2S and a molecular weight of 214.29 g/mol. Its IUPAC name is 3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one.

Molecular Properties

Compound Name3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one
PubChem CID20671633
Molecular FormulaC9H14N2O2S
Molecular Weight214.29 g/mol
Exact Mass214.08
IUPAC Name3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one
SMILESCNC1CC2SCC(C(C)=O)N2C1=O
InChIInChI=1S/C9H14N2O2S/c1-5(12)7-4-14-8-3-6(10-2)9(13)11(7)8/h6-8,10H,3-4H2,1-2H3
InChIKeyAUFZRNJYCVYWAN-UHFFFAOYSA-N
XLogP-0.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.29
LogP ≤ 5-0.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one?
The IUPAC name of 3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one (CID 20671633) is 3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one.
What is the SMILES notation for 3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one?
The canonical SMILES for 3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one is CNC1CC2SCC(C(C)=O)N2C1=O.
What is the InChIKey of 3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one?
The InChIKey is AUFZRNJYCVYWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2S/c1-5(12)7-4-14-8-3-6(10-2)9(13)11(7)8/h6-8,10H,3-4H2,1-2H3.
What are the key properties of 3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one?
3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one has a molecular weight of 214.29 g/mol, XLogP of -0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-6-(methylamino)-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one is sourced from PubChem (CID 20671633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).