2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid

C13H19NO4S — CID 113360465

IUPAC2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC)(Cc1nc(C)c(C)s1)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-5-13(11(15)16,12(17)18-6-2)7-10-14-8(3)9(4)19-10/h5-7H2,1-4H3,(H,15,16)
InChIKeyPDEFCBBLCQQLIS-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.35
Rot. Bonds6

About 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid

2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid (PubChem CID 113360465) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid
PubChem CID113360465
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid
SMILESCCOC(=O)C(CC)(Cc1nc(C)c(C)s1)C(=O)O
InChIInChI=1S/C13H19NO4S/c1-5-13(11(15)16,12(17)18-6-2)7-10-14-8(3)9(4)19-10/h5-7H2,1-4H3,(H,15,16)
InChIKeyPDEFCBBLCQQLIS-UHFFFAOYSA-N
XLogP2.35
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid (CID 113360465) is 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid is CCOC(=O)C(CC)(Cc1nc(C)c(C)s1)C(=O)O.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid?
The InChIKey is PDEFCBBLCQQLIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-5-13(11(15)16,12(17)18-6-2)7-10-14-8(3)9(4)19-10/h5-7H2,1-4H3,(H,15,16).
What are the key properties of 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid?
2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid has a molecular weight of 285.36 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-ethoxycarbonylbutanoic acid is sourced from PubChem (CID 113360465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).