[1-(tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate

C12H16Cl2N2O3S — CID 3273856

IUPAC[1-(tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC(C)(C)C
InChIInChI=1S/C12H16Cl2N2O3S/c1-5-6(10(17)15-12(2,3)4)19-11(18)8-7(13)9(14)20-16-8/h6H,5H2,1-4H3,(H,15,17)
InChIKeyCGKACQQWPXNRTQ-UHFFFAOYSA-N
MW339.24 g/mol
LogP3.30
Rot. Bonds4

About [1-(tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate

[1-(tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (PubChem CID 3273856) has the molecular formula C12H16Cl2N2O3S and a molecular weight of 339.24 g/mol. Its IUPAC name is [1-(tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Name[1-(tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
PubChem CID3273856
Molecular FormulaC12H16Cl2N2O3S
Molecular Weight339.24 g/mol
Exact Mass338.03
IUPAC Name[1-(tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC(C)(C)C
InChIInChI=1S/C12H16Cl2N2O3S/c1-5-6(10(17)15-12(2,3)4)19-11(18)8-7(13)9(14)20-16-8/h6H,5H2,1-4H3,(H,15,17)
InChIKeyCGKACQQWPXNRTQ-UHFFFAOYSA-N
XLogP3.30
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.24
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
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-(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-(tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The IUPAC name of [1-(tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (CID 3273856) is [1-(tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for [1-(tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The canonical SMILES for [1-(tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is CCC(OC(=O)c1nsc(Cl)c1Cl)C(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The InChIKey is CGKACQQWPXNRTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2N2O3S/c1-5-6(10(17)15-12(2,3)4)19-11(18)8-7(13)9(14)20-16-8/h6H,5H2,1-4H3,(H,15,17).
What are the key properties of [1-(tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
[1-(tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate has a molecular weight of 339.24 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 3273856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).