tert-butyl 3-oxo-3-[6-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]propanoate

C16H18N2O3S — CID 162531775

IUPACtert-butyl 3-oxo-3-[6-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]propanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cccc(Cc2cscn2)n1
InChIInChI=1S/C16H18N2O3S/c1-16(2,3)21-15(20)8-14(19)13-6-4-5-11(18-13)7-12-9-22-10-17-12/h4-6,9-10H,7-8H2,1-3H3
InChIKeyNXUZDBRWIAYVQN-UHFFFAOYSA-N
MW318.40 g/mol
LogP3.04
Rot. Bonds5

About tert-butyl 3-oxo-3-[6-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]propanoate

tert-butyl 3-oxo-3-[6-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]propanoate (PubChem CID 162531775) has the molecular formula C16H18N2O3S and a molecular weight of 318.40 g/mol. Its IUPAC name is tert-butyl 3-oxo-3-[6-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-oxo-3-[6-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]propanoate
PubChem CID162531775
Molecular FormulaC16H18N2O3S
Molecular Weight318.40 g/mol
Exact Mass318.10
IUPAC Nametert-butyl 3-oxo-3-[6-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]propanoate
SMILESCC(C)(C)OC(=O)CC(=O)c1cccc(Cc2cscn2)n1
InChIInChI=1S/C16H18N2O3S/c1-16(2,3)21-15(20)8-14(19)13-6-4-5-11(18-13)7-12-9-22-10-17-12/h4-6,9-10H,7-8H2,1-3H3
InChIKeyNXUZDBRWIAYVQN-UHFFFAOYSA-N
XLogP3.04
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 3-oxo-3-[6-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]propanoate 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 tert-butyl 3-oxo-3-[6-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]propanoate?
The IUPAC name of tert-butyl 3-oxo-3-[6-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]propanoate (CID 162531775) is tert-butyl 3-oxo-3-[6-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]propanoate.
What is the SMILES notation for tert-butyl 3-oxo-3-[6-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]propanoate?
The canonical SMILES for tert-butyl 3-oxo-3-[6-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]propanoate is CC(C)(C)OC(=O)CC(=O)c1cccc(Cc2cscn2)n1.
What is the InChIKey of tert-butyl 3-oxo-3-[6-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]propanoate?
The InChIKey is NXUZDBRWIAYVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3S/c1-16(2,3)21-15(20)8-14(19)13-6-4-5-11(18-13)7-12-9-22-10-17-12/h4-6,9-10H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-3-[6-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]propanoate?
tert-butyl 3-oxo-3-[6-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]propanoate has a molecular weight of 318.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-3-[6-(1,3-thiazol-4-ylmethyl)-2-pyridinyl]propanoate is sourced from PubChem (CID 162531775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).