ethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid

C14H14N2O6S2 — CID 161014927

IUPACethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid
SMILESCCOC(=O)C(=O)c1cnc(C)s1.Cc1ncc(C(=O)C(=O)O)s1
InChIInChI=1S/C8H9NO3S.C6H5NO3S/c1-3-12-8(11)7(10)6-4-9-5(2)13-6;1-3-7-2-4(11-3)5(8)6(9)10/h4H,3H2,1-2H3;2H,1H3,(H,9,10)
InChIKeyTXPHAASZEPGNBT-UHFFFAOYSA-N
MW370.41 g/mol
LogP1.92
Rot. Bonds5

About ethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid

ethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid (PubChem CID 161014927) has the molecular formula C14H14N2O6S2 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid.

Molecular Properties

Compound Nameethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid
PubChem CID161014927
Molecular FormulaC14H14N2O6S2
Molecular Weight370.41 g/mol
Exact Mass370.03
IUPAC Nameethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid
SMILESCCOC(=O)C(=O)c1cnc(C)s1.Cc1ncc(C(=O)C(=O)O)s1
InChIInChI=1S/C8H9NO3S.C6H5NO3S/c1-3-12-8(11)7(10)6-4-9-5(2)13-6;1-3-7-2-4(11-3)5(8)6(9)10/h4H,3H2,1-2H3;2H,1H3,(H,9,10)
InChIKeyTXPHAASZEPGNBT-UHFFFAOYSA-N
XLogP1.92
TPSA123.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-1,3-thiazole-5-carboxylate
CID 12808791
ethyl 2-[2-(dimethylaminomethylideneamino)-1,3-thiazol-5-yl]-2-oxoacetate
CID 3262379
ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-5-yl]-2-oxoacetate
CID 53419366
ethyl 2-methyl-3-(2-methyl-1,3-thiazol-5-yl)prop-2-enoate
CID 104503586
ethyl 2-oxo-2-[2-[(4-phenylphenyl)sulfonylamino]-1,3-thiazol-5-yl]acetate
CID 91561880
2-ethoxycarbonyl-1,3-thiazole-5-carboxylic acid
CID 66714979
(2R)-2-amino-1-(2-methyl-1,3-thiazol-5-yl)propan-1-one
CID 96631567
ethyl 2-(5-chloro-4-methylthiophen-2-yl)-2-oxoacetate
CID 102764348
2-[(2-methyl-1,3-thiazole-5-carbonyl)amino]hexanoic acid
CID 104543694
ethyl 2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]prop-2-enoate
CID 103243299
N-[(2S)-1-amino-1-oxopentan-2-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 154832931
ethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate
CID 144558620

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid?
The IUPAC name of ethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid (CID 161014927) is ethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid.
What is the SMILES notation for ethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid?
The canonical SMILES for ethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid is CCOC(=O)C(=O)c1cnc(C)s1.Cc1ncc(C(=O)C(=O)O)s1.
What is the InChIKey of ethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid?
The InChIKey is TXPHAASZEPGNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3S.C6H5NO3S/c1-3-12-8(11)7(10)6-4-9-5(2)13-6;1-3-7-2-4(11-3)5(8)6(9)10/h4H,3H2,1-2H3;2H,1H3,(H,9,10).
What are the key properties of ethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid?
ethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid has a molecular weight of 370.41 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetate;2-(2-methyl-1,3-thiazol-5-yl)-2-oxoacetic acid is sourced from PubChem (CID 161014927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).