1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one

C12H17NO3S2 — CID 105120796

IUPAC1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
SMILESCc1nc(CC(=O)CC2CCS(=O)(=O)C2)sc1C
InChIInChI=1S/C12H17NO3S2/c1-8-9(2)17-12(13-8)6-11(14)5-10-3-4-18(15,16)7-10/h10H,3-7H2,1-2H3
InChIKeyGBLMOXMJXLOINI-UHFFFAOYSA-N
MW287.41 g/mol
LogP1.70
Rot. Bonds4

About 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one

1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one (PubChem CID 105120796) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
PubChem CID105120796
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Name1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
SMILESCc1nc(CC(=O)CC2CCS(=O)(=O)C2)sc1C
InChIInChI=1S/C12H17NO3S2/c1-8-9(2)17-12(13-8)6-11(14)5-10-3-4-18(15,16)7-10/h10H,3-7H2,1-2H3
InChIKeyGBLMOXMJXLOINI-UHFFFAOYSA-N
XLogP1.70
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7222640
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-amine
CID 105171707
1-(2,6-dimethylphenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105123439
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3,3-dimethylbutan-2-one
CID 65168530
1-(1,1-dioxothiolan-3-yl)-3-naphthalen-1-ylpropan-2-one
CID 105087928
1-(1,1-dioxothiolan-3-yl)-4-methylpent-4-en-2-one
CID 105112489
3-cyclopropyl-1-(4,5-dimethyl-1,3-thiazol-2-yl)butan-2-one
CID 115789480
2-(1,1-dioxothiolan-3-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 4170492
1-(2,6-difluorophenyl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105135759
2-(1,1-dioxothiolan-3-yl)-1-(5-methylthiophen-2-yl)ethanone
CID 105111563
1-(1,3-diethylpyrazol-5-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one
CID 105111236
N-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 125154915

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
The IUPAC name of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one (CID 105120796) is 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
The canonical SMILES for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one is Cc1nc(CC(=O)CC2CCS(=O)(=O)C2)sc1C.
What is the InChIKey of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
The InChIKey is GBLMOXMJXLOINI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-8-9(2)17-12(13-8)6-11(14)5-10-3-4-18(15,16)7-10/h10H,3-7H2,1-2H3.
What are the key properties of 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one?
1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one has a molecular weight of 287.41 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(1,1-dioxothiolan-3-yl)propan-2-one is sourced from PubChem (CID 105120796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).