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

C10H14N2O3S — CID 110465416

IUPACethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1nc(C)cs1
InChIInChI=1S/C10H14N2O3S/c1-3-15-10(14)4-8(13)11-5-9-12-7(2)6-16-9/h6H,3-5H2,1-2H3,(H,11,13)
InChIKeyQJESMTPVPWGBFE-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.02
Rot. Bonds5

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

ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate (PubChem CID 110465416) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate
PubChem CID110465416
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Nameethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NCc1nc(C)cs1
InChIInChI=1S/C10H14N2O3S/c1-3-15-10(14)4-8(13)11-5-9-12-7(2)6-16-9/h6H,3-5H2,1-2H3,(H,11,13)
InChIKeyQJESMTPVPWGBFE-UHFFFAOYSA-N
XLogP1.02
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanamide
CID 110739073
2-(methylamino)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 61043728
methyl N-[(4-methyl-1,3-thiazol-2-yl)methyl]carbamate
CID 110739075
3-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]butanamide;dihydrochloride
CID 119839268
2-(4-ethoxyphenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
CID 110746438
3-bromo-N-[(4-methyl-1,3-thiazol-2-yl)methyl]propanamide
CID 82110563
tert-butyl 4-[(4-methyl-1,3-thiazol-2-yl)methylamino]-4-oxobutanoate
CID 106707202
(2S,3S)-2-amino-3-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pentanamide
CID 61157071
7-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]heptanamide;dihydrochloride
CID 119839230
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78924252
ethyl 2-[(4-methyl-1,3-thiazol-2-yl)methylamino]butanoate
CID 64668560
3,3-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]-5-oxopentanoic acid
CID 62934592

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate (CID 110465416) is ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate is CCOC(=O)CC(=O)NCc1nc(C)cs1.
What is the InChIKey of ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate?
The InChIKey is QJESMTPVPWGBFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-3-15-10(14)4-8(13)11-5-9-12-7(2)6-16-9/h6H,3-5H2,1-2H3,(H,11,13).
What are the key properties of ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate?
ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate has a molecular weight of 242.30 g/mol, XLogP of 1.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-methyl-1,3-thiazol-2-yl)methylamino]-3-oxopropanoate is sourced from PubChem (CID 110465416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).