methyl 2-[4-(methylamino)but-1-enyl]-1,3-thiazole-5-carboxylate

C10H14N2O2S — CID 170495819

IUPACmethyl 2-[4-(methylamino)but-1-enyl]-1,3-thiazole-5-carboxylate
SMILESCNCCC=Cc1ncc(C(=O)OC)s1
InChIInChI=1S/C10H14N2O2S/c1-11-6-4-3-5-9-12-7-8(15-9)10(13)14-2/h3,5,7,11H,4,6H2,1-2H3
InChIKeyPDBAWZMADKHDRQ-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.55
Rot. Bonds5

About methyl 2-[4-(methylamino)but-1-enyl]-1,3-thiazole-5-carboxylate

methyl 2-[4-(methylamino)but-1-enyl]-1,3-thiazole-5-carboxylate (PubChem CID 170495819) has the molecular formula C10H14N2O2S and a molecular weight of 226.30 g/mol. Its IUPAC name is methyl 2-[4-(methylamino)but-1-enyl]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-(methylamino)but-1-enyl]-1,3-thiazole-5-carboxylate
PubChem CID170495819
Molecular FormulaC10H14N2O2S
Molecular Weight226.30 g/mol
Exact Mass226.08
IUPAC Namemethyl 2-[4-(methylamino)but-1-enyl]-1,3-thiazole-5-carboxylate
SMILESCNCCC=Cc1ncc(C(=O)OC)s1
InChIInChI=1S/C10H14N2O2S/c1-11-6-4-3-5-9-12-7-8(15-9)10(13)14-2/h3,5,7,11H,4,6H2,1-2H3
InChIKeyPDBAWZMADKHDRQ-UHFFFAOYSA-N
XLogP1.55
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-(2-aminoethyl)-1,3-thiazole-5-carboxylate hydrochloride
CID 67394911
Methyl 2-ethenyl-1,3-thiazole-5-carboxylate
CID 118097186
Methyl 2-(aminomethyl)-1,3-thiazole-5-carboxylate hydrochloride
CID 132300820
methyl 2-[(E)-2-(dimethylamino)ethenyl]-1,3-thiazole-5-carboxylate
CID 11957935
Methyl 2-(1-aminoethyl)thiazole-5-carboxylate
CID 57538139
Methyl 2-(2-aminoethyl)-1,3-thiazole-5-carboxylate
CID 67394912
Methyl 2-(aminomethyl)-1,3-thiazole-5-carboxylate
CID 69462251
ethyl 2-[(1R)-1-aminoethyl]-1,3-thiazole-5-carboxylate
CID 59421479
Ethyl 2-vinylthiazole-5-carboxylate
CID 59607571
Ethyl 2-(1-aminoethyl)-1,3-thiazole-5-carboxylate
CID 68402161
Ethyl 2-(aminomethyl)-1,3-thiazole-5-carboxylate
CID 69604740
Methyl 2-[(methylamino)methyl]-1,3-thiazole-5-carboxylate
CID 105442104

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(methylamino)but-1-enyl]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[4-(methylamino)but-1-enyl]-1,3-thiazole-5-carboxylate (CID 170495819) is methyl 2-[4-(methylamino)but-1-enyl]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[4-(methylamino)but-1-enyl]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[4-(methylamino)but-1-enyl]-1,3-thiazole-5-carboxylate is CNCCC=Cc1ncc(C(=O)OC)s1.
What is the InChIKey of methyl 2-[4-(methylamino)but-1-enyl]-1,3-thiazole-5-carboxylate?
The InChIKey is PDBAWZMADKHDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2S/c1-11-6-4-3-5-9-12-7-8(15-9)10(13)14-2/h3,5,7,11H,4,6H2,1-2H3.
What are the key properties of methyl 2-[4-(methylamino)but-1-enyl]-1,3-thiazole-5-carboxylate?
methyl 2-[4-(methylamino)but-1-enyl]-1,3-thiazole-5-carboxylate has a molecular weight of 226.30 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(methylamino)but-1-enyl]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 170495819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).