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

C10H12Cl2N2O4S — CID 646892

IUPAC[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCOCCNC(=O)C(C)OC(=O)c1nsc(Cl)c1Cl
InChIInChI=1S/C10H12Cl2N2O4S/c1-5(9(15)13-3-4-17-2)18-10(16)7-6(11)8(12)19-14-7/h5H,3-4H2,1-2H3,(H,13,15)
InChIKeyGBGZYZMYEGDEIA-UHFFFAOYSA-N
MW327.19 g/mol
LogP1.76
Rot. Bonds6

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

[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (PubChem CID 646892) has the molecular formula C10H12Cl2N2O4S and a molecular weight of 327.19 g/mol. Its IUPAC name is [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Name[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
PubChem CID646892
Molecular FormulaC10H12Cl2N2O4S
Molecular Weight327.19 g/mol
Exact Mass325.99
IUPAC Name[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCOCCNC(=O)C(C)OC(=O)c1nsc(Cl)c1Cl
InChIInChI=1S/C10H12Cl2N2O4S/c1-5(9(15)13-3-4-17-2)18-10(16)7-6(11)8(12)19-14-7/h5H,3-4H2,1-2H3,(H,13,15)
InChIKeyGBGZYZMYEGDEIA-UHFFFAOYSA-N
XLogP1.76
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dichloro-isothiazole-3-carboxylic acid 1-cyclopentylcarbamoyl-3-methyl-butyl ester
CID 3220373
[1-(2-Methylbutan-2-ylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 3220392
[1-(Tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 3273856
4,5-Dichloro-isothiazole-3-carboxylic acid (2-methoxy-ethylcarbamoyl)-methyl ester
CID 652700
4,5-Dichloro-isothiazole-3-carboxylic acid 2-methyl-1-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-propyl ester
CID 3220371
4,5-Dichloro-isothiazole-3-carboxylic acid cyclopentylcarbamoylmethyl ester
CID 1470359
4,5-Dichloro-isothiazole-3-carboxylic acid 1-cyclohexylcarbamoyl-ethyl ester
CID 3219019
4,5-Dichloro-isothiazole-3-carboxylic acid cyclohexylcarbamoylmethyl ester
CID 3219068
[1-(2-Methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 3220391
4,5-Dichloro-isothiazole-3-carboxylic acid 1-[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-propyl ester
CID 3220395
4,5-Dichloro-isothiazole-3-carboxylic acid 1-tert-butylcarbamoyl-ethyl ester
CID 3219070
4,5-Dichloro-isothiazole-3-carboxylic acid 1-cyclohexylcarbamoyl-2-methyl-propyl ester
CID 3220363

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The IUPAC name of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (CID 646892) is [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The canonical SMILES for [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is COCCNC(=O)C(C)OC(=O)c1nsc(Cl)c1Cl.
What is the InChIKey of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The InChIKey is GBGZYZMYEGDEIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12Cl2N2O4S/c1-5(9(15)13-3-4-17-2)18-10(16)7-6(11)8(12)19-14-7/h5H,3-4H2,1-2H3,(H,13,15).
What are the key properties of [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
[1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate has a molecular weight of 327.19 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 646892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).