methyl 2-(4-aminobut-1-enyl)-1,3-thiazole-5-carboxylate

C9H12N2O2S — CID 170487009

IUPACmethyl 2-(4-aminobut-1-enyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C=CCCN)s1
InChIInChI=1S/C9H12N2O2S/c1-13-9(12)7-6-11-8(14-7)4-2-3-5-10/h2,4,6H,3,5,10H2,1H3
InChIKeyYMJVOVINIZTVSP-UHFFFAOYSA-N
MW212.27 g/mol
LogP1.29
Rot. Bonds4

About methyl 2-(4-aminobut-1-enyl)-1,3-thiazole-5-carboxylate

methyl 2-(4-aminobut-1-enyl)-1,3-thiazole-5-carboxylate (PubChem CID 170487009) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is methyl 2-(4-aminobut-1-enyl)-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-aminobut-1-enyl)-1,3-thiazole-5-carboxylate
PubChem CID170487009
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Namemethyl 2-(4-aminobut-1-enyl)-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1cnc(C=CCCN)s1
InChIInChI=1S/C9H12N2O2S/c1-13-9(12)7-6-11-8(14-7)4-2-3-5-10/h2,4,6H,3,5,10H2,1H3
InChIKeyYMJVOVINIZTVSP-UHFFFAOYSA-N
XLogP1.29
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-aminobut-1-enyl)-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-(4-aminobut-1-enyl)-1,3-thiazole-5-carboxylate (CID 170487009) is methyl 2-(4-aminobut-1-enyl)-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-aminobut-1-enyl)-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-aminobut-1-enyl)-1,3-thiazole-5-carboxylate is COC(=O)c1cnc(C=CCCN)s1.
What is the InChIKey of methyl 2-(4-aminobut-1-enyl)-1,3-thiazole-5-carboxylate?
The InChIKey is YMJVOVINIZTVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-13-9(12)7-6-11-8(14-7)4-2-3-5-10/h2,4,6H,3,5,10H2,1H3.
What are the key properties of methyl 2-(4-aminobut-1-enyl)-1,3-thiazole-5-carboxylate?
methyl 2-(4-aminobut-1-enyl)-1,3-thiazole-5-carboxylate has a molecular weight of 212.27 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-aminobut-1-enyl)-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 170487009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).