ethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C14H18N4O2S2 — CID 120905450

IUPACethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2CCCN2Cc2cnc(N)s2)n1
InChIInChI=1S/C14H18N4O2S2/c1-2-20-13(19)10-8-21-12(17-10)11-4-3-5-18(11)7-9-6-16-14(15)22-9/h6,8,11H,2-5,7H2,1H3,(H2,15,16)
InChIKeyOPVBYXDHAHNSON-UHFFFAOYSA-N
MW338.46 g/mol
LogP2.70
Rot. Bonds5

About ethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 120905450) has the molecular formula C14H18N4O2S2 and a molecular weight of 338.46 g/mol. Its IUPAC name is ethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID120905450
Molecular FormulaC14H18N4O2S2
Molecular Weight338.46 g/mol
Exact Mass338.09
IUPAC Nameethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(C2CCCN2Cc2cnc(N)s2)n1
InChIInChI=1S/C14H18N4O2S2/c1-2-20-13(19)10-8-21-12(17-10)11-4-3-5-18(11)7-9-6-16-14(15)22-9/h6,8,11H,2-5,7H2,1H3,(H2,15,16)
InChIKeyOPVBYXDHAHNSON-UHFFFAOYSA-N
XLogP2.70
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.46
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-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 ethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 120905450) is ethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(C2CCCN2Cc2cnc(N)s2)n1.
What is the InChIKey of ethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is OPVBYXDHAHNSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S2/c1-2-20-13(19)10-8-21-12(17-10)11-4-3-5-18(11)7-9-6-16-14(15)22-9/h6,8,11H,2-5,7H2,1H3,(H2,15,16).
What are the key properties of ethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 338.46 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2-amino-1,3-thiazol-5-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 120905450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).