ethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate

C6H9ClN2O2S — CID 89024766

IUPACethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1N=C(N)SC1Cl
InChIInChI=1S/C6H9ClN2O2S/c1-2-11-5(10)3-4(7)12-6(8)9-3/h3-4H,2H2,1H3,(H2,8,9)
InChIKeyGZSAKKCFGXPZEI-UHFFFAOYSA-N
MW208.67 g/mol
LogP0.54
Rot. Bonds2

About ethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate

ethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 89024766) has the molecular formula C6H9ClN2O2S and a molecular weight of 208.67 g/mol. Its IUPAC name is ethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID89024766
Molecular FormulaC6H9ClN2O2S
Molecular Weight208.67 g/mol
Exact Mass208.01
IUPAC Nameethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)C1N=C(N)SC1Cl
InChIInChI=1S/C6H9ClN2O2S/c1-2-11-5(10)3-4(7)12-6(8)9-3/h3-4H,2H2,1H3,(H2,8,9)
InChIKeyGZSAKKCFGXPZEI-UHFFFAOYSA-N
XLogP0.54
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.67
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R,5R)-2-amino-4-methyl-4,5-dihydro-1,3-thiazole-5-carboxylate
CID 93488827
diethyl (4R,5R)-2-(2-propan-2-ylidenehydrazinyl)-4,5-dihydro-1,3-thiazole-4,5-dicarboxylate
CID 124926480
ethyl 2-(aminomethyl)-4,5-dihydro-1,3-thiazole-4-carboxylate
CID 12989075
ethyl (1S,3S,4S,5S)-3,7,7-trichloro-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylate
CID 102391918
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
but-2-enedioic acid;bis(4-ethoxy-6-methyl-5,6-dihydro-4H-1,3-thiazin-2-amine)
CID 67763241
ethyl 2-oxo-5H-1,3-thiazole-5-carboxylate
CID 170920611
ethyl (2S)-3-oxothiane-2-carboxylate
CID 86316924
ethyl (2R)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 124506439
trans-diethyl (1R,2R)-3-(hydroxymethyl)cyclopropane-1,2-dicarboxylate
CID 102308215
diethyl 3,6-diaminopyrazine-2,5-dicarboxylate
CID 15404198
ethyl thiirane-2-carboxylate
CID 12518686

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 89024766) is ethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate is CCOC(=O)C1N=C(N)SC1Cl.
What is the InChIKey of ethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is GZSAKKCFGXPZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O2S/c1-2-11-5(10)3-4(7)12-6(8)9-3/h3-4H,2H2,1H3,(H2,8,9).
What are the key properties of ethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate?
ethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 208.67 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-chloro-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 89024766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).