methyl 3-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]oxetane-3-carboxylate

C12H12N2O3S — CID 116967114

IUPACmethyl 3-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]oxetane-3-carboxylate
SMILESCOC(=O)C1(c2nc(-c3ccc[nH]3)cs2)COC1
InChIInChI=1S/C12H12N2O3S/c1-16-11(15)12(6-17-7-12)10-14-9(5-18-10)8-3-2-4-13-8/h2-5,13H,6-7H2,1H3
InChIKeyDDCPEEUIFWLPKU-UHFFFAOYSA-N
MW264.31 g/mol
LogP1.58
Rot. Bonds3

About methyl 3-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]oxetane-3-carboxylate

methyl 3-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]oxetane-3-carboxylate (PubChem CID 116967114) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is methyl 3-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]oxetane-3-carboxylate
PubChem CID116967114
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Namemethyl 3-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]oxetane-3-carboxylate
SMILESCOC(=O)C1(c2nc(-c3ccc[nH]3)cs2)COC1
InChIInChI=1S/C12H12N2O3S/c1-16-11(15)12(6-17-7-12)10-14-9(5-18-10)8-3-2-4-13-8/h2-5,13H,6-7H2,1H3
InChIKeyDDCPEEUIFWLPKU-UHFFFAOYSA-N
XLogP1.58
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]oxetane-3-carboxylate 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 methyl 3-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]oxetane-3-carboxylate?
The IUPAC name of methyl 3-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]oxetane-3-carboxylate (CID 116967114) is methyl 3-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]oxetane-3-carboxylate?
The canonical SMILES for methyl 3-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]oxetane-3-carboxylate is COC(=O)C1(c2nc(-c3ccc[nH]3)cs2)COC1.
What is the InChIKey of methyl 3-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]oxetane-3-carboxylate?
The InChIKey is DDCPEEUIFWLPKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-16-11(15)12(6-17-7-12)10-14-9(5-18-10)8-3-2-4-13-8/h2-5,13H,6-7H2,1H3.
What are the key properties of methyl 3-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]oxetane-3-carboxylate?
methyl 3-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]oxetane-3-carboxylate has a molecular weight of 264.31 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1H-pyrrol-2-yl)-1,3-thiazol-2-yl]oxetane-3-carboxylate is sourced from PubChem (CID 116967114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).