3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid

C11H15NO4S2 — CID 115088740

IUPAC3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(CC2CCCS2(=O)=O)n1
InChIInChI=1S/C11H15NO4S2/c13-11(14)4-3-8-7-17-10(12-8)6-9-2-1-5-18(9,15)16/h7,9H,1-6H2,(H,13,14)
InChIKeyNVZUIBHXZAFPKE-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.28
Rot. Bonds5

About 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid

3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 115088740) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid
PubChem CID115088740
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Name3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid
SMILESO=C(O)CCc1csc(CC2CCCS2(=O)=O)n1
InChIInChI=1S/C11H15NO4S2/c13-11(14)4-3-8-7-17-10(12-8)6-9-2-1-5-18(9,15)16/h7,9H,1-6H2,(H,13,14)
InChIKeyNVZUIBHXZAFPKE-UHFFFAOYSA-N
XLogP1.28
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]methanamine
CID 115088665
3-[2-(thian-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid
CID 115088202
3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115083344
1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]-N-methylpropan-2-amine
CID 115088841
3-[2-[(1-ethylpyrrolidin-3-yl)methyl]-1,3-thiazol-4-yl]propanoic acid
CID 115088049
1-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-thiazol-4-yl]ethanamine
CID 115088812
3-[2-(2,2-dimethylpropyl)-1,3-thiazol-4-yl]propanoic acid
CID 103485574
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115083178
3-(4-ethyl-1,3-thiazol-2-yl)propanoic acid
CID 39237748
3-[2-[cyclohexylmethyl(methyl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103487127
2-[[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 81043037
3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid
CID 82120518

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid (CID 115088740) is 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid is O=C(O)CCc1csc(CC2CCCS2(=O)=O)n1.
What is the InChIKey of 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is NVZUIBHXZAFPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c13-11(14)4-3-8-7-17-10(12-8)6-9-2-1-5-18(9,15)16/h7,9H,1-6H2,(H,13,14).
What are the key properties of 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 289.38 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 115088740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).