[1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate

C13H16Cl2N2O4S — CID 3220395

IUPAC[1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCC1CCCO1
InChIInChI=1S/C13H16Cl2N2O4S/c1-2-8(12(18)16-6-7-4-3-5-20-7)21-13(19)10-9(14)11(15)22-17-10/h7-8H,2-6H2,1H3,(H,16,18)
InChIKeyJUIICXSNXNDRCS-UHFFFAOYSA-N
MW367.25 g/mol
LogP2.68
Rot. Bonds6

About [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate

[1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (PubChem CID 3220395) has the molecular formula C13H16Cl2N2O4S and a molecular weight of 367.25 g/mol. Its IUPAC name is [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
PubChem CID3220395
Molecular FormulaC13H16Cl2N2O4S
Molecular Weight367.25 g/mol
Exact Mass366.02
IUPAC Name[1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCC1CCCO1
InChIInChI=1S/C13H16Cl2N2O4S/c1-2-8(12(18)16-6-7-4-3-5-20-7)21-13(19)10-9(14)11(15)22-17-10/h7-8H,2-6H2,1H3,(H,16,18)
InChIKeyJUIICXSNXNDRCS-UHFFFAOYSA-N
XLogP2.68
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate with MolForge

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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-(2-methoxy-ethylcarbamoyl)-ethyl ester
CID 646892
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-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The IUPAC name of [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (CID 3220395) is [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The canonical SMILES for [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NCC1CCCO1.
What is the InChIKey of [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The InChIKey is JUIICXSNXNDRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O4S/c1-2-8(12(18)16-6-7-4-3-5-20-7)21-13(19)10-9(14)11(15)22-17-10/h7-8H,2-6H2,1H3,(H,16,18).
What are the key properties of [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
[1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate has a molecular weight of 367.25 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(oxolan-2-ylmethylamino)butan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 3220395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).