1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone

C9H11NO3S2 — CID 115088350

IUPAC1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(C2CCCS2(=O)=O)n1
InChIInChI=1S/C9H11NO3S2/c1-6(11)7-5-14-9(10-7)8-3-2-4-15(8,12)13/h5,8H,2-4H2,1H3
InChIKeyNQPBJZHEPVEVKU-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.60
Rot. Bonds2

About 1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone

1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone (PubChem CID 115088350) has the molecular formula C9H11NO3S2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone
PubChem CID115088350
Molecular FormulaC9H11NO3S2
Molecular Weight245.32 g/mol
Exact Mass245.02
IUPAC Name1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone
SMILESCC(=O)c1csc(C2CCCS2(=O)=O)n1
InChIInChI=1S/C9H11NO3S2/c1-6(11)7-5-14-9(10-7)8-3-2-4-15(8,12)13/h5,8H,2-4H2,1H3
InChIKeyNQPBJZHEPVEVKU-UHFFFAOYSA-N
XLogP1.60
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]-N-methylmethanamine
CID 115088406
2-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]acetaldehyde
CID 115088374
1-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]propan-2-ol
CID 115088486
3-[2-(1,1-dioxothian-2-yl)-1,3-thiazol-4-yl]-N-methylpropan-1-amine
CID 115088576
1-[2-(3-ethylcyclopentyl)-1,3-thiazol-4-yl]ethanone
CID 65404993
1-[5-(1,1-dioxothiolan-2-yl)-1,2-oxazol-4-yl]ethanone
CID 115093491
1-[2-[cyclopentylmethyl(methyl)amino]-1,3-thiazol-4-yl]ethanone
CID 64544442
1-[2-[cyclohexyl(methyl)amino]-1,3-thiazol-4-yl]ethanone
CID 64544014
4-(1,1-dioxothiolan-2-yl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 115048834
1-(2-amino-1,3-thiazol-4-yl)ethanone
CID 3111964
1-[2-[1-(1,2-dimethylimidazole-4-carbonyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]ethanone
CID 137473011
1-[2-[cyclohexyl(methoxy)methyl]-1,3-thiazol-4-yl]ethanone
CID 116774203

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone?
The IUPAC name of 1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone (CID 115088350) is 1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone.
What is the SMILES notation for 1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone?
The canonical SMILES for 1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone is CC(=O)c1csc(C2CCCS2(=O)=O)n1.
What is the InChIKey of 1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone?
The InChIKey is NQPBJZHEPVEVKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3S2/c1-6(11)7-5-14-9(10-7)8-3-2-4-15(8,12)13/h5,8H,2-4H2,1H3.
What are the key properties of 1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone?
1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone has a molecular weight of 245.32 g/mol, XLogP of 1.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothiolan-2-yl)-1,3-thiazol-4-yl]ethanone is sourced from PubChem (CID 115088350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).