3-methyl-4-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid

C12H17N3O4S — CID 66248801

IUPAC3-methyl-4-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCC(NC(=O)NC1COCC1(C)C(=O)O)c1nccs1
InChIInChI=1S/C12H17N3O4S/c1-7(9-13-3-4-20-9)14-11(18)15-8-5-19-6-12(8,2)10(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyLCBIDYUFQSMFQG-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.99
Rot. Bonds4

About 3-methyl-4-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid

3-methyl-4-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid (PubChem CID 66248801) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-methyl-4-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
PubChem CID66248801
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-methyl-4-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
SMILESCC(NC(=O)NC1COCC1(C)C(=O)O)c1nccs1
InChIInChI=1S/C12H17N3O4S/c1-7(9-13-3-4-20-9)14-11(18)15-8-5-19-6-12(8,2)10(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyLCBIDYUFQSMFQG-UHFFFAOYSA-N
XLogP0.99
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid (CID 66248801) is 3-methyl-4-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid is CC(NC(=O)NC1COCC1(C)C(=O)O)c1nccs1.
What is the InChIKey of 3-methyl-4-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is LCBIDYUFQSMFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-7(9-13-3-4-20-9)14-11(18)15-8-5-19-6-12(8,2)10(16)17/h3-4,7-8H,5-6H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-methyl-4-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid?
3-methyl-4-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-(1,3-thiazol-2-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 66248801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).