ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate

C11H16N2O3S — CID 61381264

IUPACethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1cnc(C)s1
InChIInChI=1S/C11H16N2O3S/c1-3-16-11(15)5-4-10(14)13-7-9-6-12-8(2)17-9/h6H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyMHGHQMUMQSTVDZ-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.41
Rot. Bonds6

About ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate

ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate (PubChem CID 61381264) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate
PubChem CID61381264
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Nameethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCc1cnc(C)s1
InChIInChI=1S/C11H16N2O3S/c1-3-16-11(15)5-4-10(14)13-7-9-6-12-8(2)17-9/h6H,3-5,7H2,1-2H3,(H,13,14)
InChIKeyMHGHQMUMQSTVDZ-UHFFFAOYSA-N
XLogP1.41
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]butanoate
CID 64579885
5-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pentanamide
CID 61280444
2-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 61280250
ethyl 3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]propanoate
CID 61372216
3,3-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 86825746
(3Z)-3-amino-3-hydroxyimino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 109374476
3-cyclopentyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 39855016
2-(4-aminophenoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 61281777
3-(3-aminophenoxy)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 61282739
ethyl 3,3-dimethyl-2-[(2-methyl-1,3-thiazol-5-yl)methylcarbamoyl]butanoate
CID 116537892
(2S)-2-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]butanamide
CID 79023293
2-(2-hydroxyphenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 78916971

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate (CID 61381264) is ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCc1cnc(C)s1.
What is the InChIKey of ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate?
The InChIKey is MHGHQMUMQSTVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-3-16-11(15)5-4-10(14)13-7-9-6-12-8(2)17-9/h6H,3-5,7H2,1-2H3,(H,13,14).
What are the key properties of ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate?
ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate has a molecular weight of 256.33 g/mol, XLogP of 1.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-methyl-1,3-thiazol-5-yl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 61381264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).