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

C13H16N2O4S — CID 77120002

IUPAC3-methyl-4-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]oxolane-3-carboxylic acid
SMILESCc1nc(C=CC(=O)NC2COCC2(C)C(=O)O)cs1
InChIInChI=1S/C13H16N2O4S/c1-8-14-9(6-20-8)3-4-11(16)15-10-5-19-7-13(10,2)12(17)18/h3-4,6,10H,5,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIIWBQFPKPQEDSZ-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.07
Rot. Bonds4

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

3-methyl-4-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]oxolane-3-carboxylic acid (PubChem CID 77120002) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-methyl-4-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]oxolane-3-carboxylic acid
PubChem CID77120002
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name3-methyl-4-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]oxolane-3-carboxylic acid
SMILESCc1nc(C=CC(=O)NC2COCC2(C)C(=O)O)cs1
InChIInChI=1S/C13H16N2O4S/c1-8-14-9(6-20-8)3-4-11(16)15-10-5-19-7-13(10,2)12(17)18/h3-4,6,10H,5,7H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyIIWBQFPKPQEDSZ-UHFFFAOYSA-N
XLogP1.07
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]oxolane-3-carboxylic acid (CID 77120002) is 3-methyl-4-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]oxolane-3-carboxylic acid is Cc1nc(C=CC(=O)NC2COCC2(C)C(=O)O)cs1.
What is the InChIKey of 3-methyl-4-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]oxolane-3-carboxylic acid?
The InChIKey is IIWBQFPKPQEDSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-8-14-9(6-20-8)3-4-11(16)15-10-5-19-7-13(10,2)12(17)18/h3-4,6,10H,5,7H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-4-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]oxolane-3-carboxylic acid?
3-methyl-4-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]oxolane-3-carboxylic acid has a molecular weight of 296.35 g/mol, XLogP of 1.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 77120002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).