3-(4-methyl-1,3-thiazol-2-yl)pentan-2-one

C9H13NOS — CID 63196473

IUPAC3-(4-methyl-1,3-thiazol-2-yl)pentan-2-one
SMILESCCC(C(C)=O)c1nc(C)cs1
InChIInChI=1S/C9H13NOS/c1-4-8(7(3)11)9-10-6(2)5-12-9/h5,8H,4H2,1-3H3
InChIKeyPFTMCJRCZXVDOL-UHFFFAOYSA-N
MW183.28 g/mol
LogP2.53
Rot. Bonds3

About 3-(4-methyl-1,3-thiazol-2-yl)pentan-2-one

3-(4-methyl-1,3-thiazol-2-yl)pentan-2-one (PubChem CID 63196473) has the molecular formula C9H13NOS and a molecular weight of 183.28 g/mol. Its IUPAC name is 3-(4-methyl-1,3-thiazol-2-yl)pentan-2-one.

Molecular Properties

Compound Name3-(4-methyl-1,3-thiazol-2-yl)pentan-2-one
PubChem CID63196473
Molecular FormulaC9H13NOS
Molecular Weight183.28 g/mol
Exact Mass183.07
IUPAC Name3-(4-methyl-1,3-thiazol-2-yl)pentan-2-one
SMILESCCC(C(C)=O)c1nc(C)cs1
InChIInChI=1S/C9H13NOS/c1-4-8(7(3)11)9-10-6(2)5-12-9/h5,8H,4H2,1-3H3
InChIKeyPFTMCJRCZXVDOL-UHFFFAOYSA-N
XLogP2.53
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.28
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-methyl-1,3-thiazol-2-yl)butanoic acid
CID 66752054
(1R)-1-(4-methyl-1,3-thiazol-2-yl)propan-1-ol
CID 124594880
(1S)-1-(4-methyl-1,3-thiazol-2-yl)propan-1-amine
CID 42078005
methyl 2-[hydroxy-(4-methyl-1,3-thiazol-2-yl)methyl]butanoate
CID 104771637
2-amino-N-[1-(4-methyl-1,3-thiazol-2-yl)propyl]acetamide;dihydrochloride
CID 119879043
2-ethyl-1-(4-methyl-1,3-thiazol-2-yl)butan-1-amine
CID 61333036
3-methyl-1-(4-methyl-1,3-thiazol-2-yl)pentan-1-ol
CID 104769377
N-methyl-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 143571852
2-chloro-2-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 104771577
2-[4-(2-methylphenyl)-1,3-thiazol-2-yl]butanoic acid
CID 116967198
ethyl 2-(4-methyl-1,3-thiazol-2-yl)-2-(propan-2-ylamino)acetate
CID 104770610
1,1-diethyl-3-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]urea
CID 115609023

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1,3-thiazol-2-yl)pentan-2-one?
The IUPAC name of 3-(4-methyl-1,3-thiazol-2-yl)pentan-2-one (CID 63196473) is 3-(4-methyl-1,3-thiazol-2-yl)pentan-2-one.
What is the SMILES notation for 3-(4-methyl-1,3-thiazol-2-yl)pentan-2-one?
The canonical SMILES for 3-(4-methyl-1,3-thiazol-2-yl)pentan-2-one is CCC(C(C)=O)c1nc(C)cs1.
What is the InChIKey of 3-(4-methyl-1,3-thiazol-2-yl)pentan-2-one?
The InChIKey is PFTMCJRCZXVDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NOS/c1-4-8(7(3)11)9-10-6(2)5-12-9/h5,8H,4H2,1-3H3.
What are the key properties of 3-(4-methyl-1,3-thiazol-2-yl)pentan-2-one?
3-(4-methyl-1,3-thiazol-2-yl)pentan-2-one has a molecular weight of 183.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1,3-thiazol-2-yl)pentan-2-one is sourced from PubChem (CID 63196473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).