3-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-one

C9H14N2OS — CID 131019509

IUPAC3-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-one
SMILESCN1CCC(Cn2ccsc2=O)C1
InChIInChI=1S/C9H14N2OS/c1-10-3-2-8(6-10)7-11-4-5-13-9(11)12/h4-5,8H,2-3,6-7H2,1H3
InChIKeyBTLMBEWQUJXNCZ-UHFFFAOYSA-N
MW198.29 g/mol
LogP0.86
Rot. Bonds2

About 3-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-one

3-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-one (PubChem CID 131019509) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-one.

Molecular Properties

Compound Name3-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-one
PubChem CID131019509
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-one
SMILESCN1CCC(Cn2ccsc2=O)C1
InChIInChI=1S/C9H14N2OS/c1-10-3-2-8(6-10)7-11-4-5-13-9(11)12/h4-5,8H,2-3,6-7H2,1H3
InChIKeyBTLMBEWQUJXNCZ-UHFFFAOYSA-N
XLogP0.86
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(Pyrrolidin-3-ylmethyl)-1,3-thiazol-2-one
CID 63312451
3-(3-Methylbutyl)-1,3-thiazol-2-one
CID 115646869
3-(2-Methylbutyl)-1,3-thiazol-2-one
CID 115706048
3-(2-Pyrrolidin-1-ylethyl)-1,3-thiazol-2-one
CID 116622641
3-(3-Pyrrolidin-1-ylpropyl)-1,3-thiazol-2-one
CID 116622690
3-[(3-Methylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-one
CID 131106410

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-one?
The IUPAC name of 3-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-one (CID 131019509) is 3-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-one.
What is the SMILES notation for 3-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-one?
The canonical SMILES for 3-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-one is CN1CCC(Cn2ccsc2=O)C1.
What is the InChIKey of 3-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-one?
The InChIKey is BTLMBEWQUJXNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-10-3-2-8(6-10)7-11-4-5-13-9(11)12/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 3-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-one?
3-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-one has a molecular weight of 198.29 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrrolidin-3-yl)methyl]-1,3-thiazol-2-one is sourced from PubChem (CID 131019509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).