[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate

C9H10Cl2N2O4S — CID 652700

IUPAC[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCOCCNC(=O)COC(=O)c1nsc(Cl)c1Cl
InChIInChI=1S/C9H10Cl2N2O4S/c1-16-3-2-12-5(14)4-17-9(15)7-6(10)8(11)18-13-7/h2-4H2,1H3,(H,12,14)
InChIKeyHTSLDEAIFQHMQR-UHFFFAOYSA-N
MW313.16 g/mol
LogP1.37
Rot. Bonds6

About [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate

[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate (PubChem CID 652700) has the molecular formula C9H10Cl2N2O4S and a molecular weight of 313.16 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
PubChem CID652700
Molecular FormulaC9H10Cl2N2O4S
Molecular Weight313.16 g/mol
Exact Mass311.97
IUPAC Name[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCOCCNC(=O)COC(=O)c1nsc(Cl)c1Cl
InChIInChI=1S/C9H10Cl2N2O4S/c1-16-3-2-12-5(14)4-17-9(15)7-6(10)8(11)18-13-7/h2-4H2,1H3,(H,12,14)
InChIKeyHTSLDEAIFQHMQR-UHFFFAOYSA-N
XLogP1.37
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.16
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The IUPAC name of [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate (CID 652700) is [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The canonical SMILES for [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate is COCCNC(=O)COC(=O)c1nsc(Cl)c1Cl.
What is the InChIKey of [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The InChIKey is HTSLDEAIFQHMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N2O4S/c1-16-3-2-12-5(14)4-17-9(15)7-6(10)8(11)18-13-7/h2-4H2,1H3,(H,12,14).
What are the key properties of [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
[2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate has a molecular weight of 313.16 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 652700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).