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

C13H18Cl2N2O4S — CID 7409280

IUPAC[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCOCCNC(=O)[C@H](CC(C)C)OC(=O)c1nsc(Cl)c1Cl
InChIInChI=1S/C13H18Cl2N2O4S/c1-7(2)6-8(12(18)16-4-5-20-3)21-13(19)10-9(14)11(15)22-17-10/h7-8H,4-6H2,1-3H3,(H,16,18)/t8-/m0/s1
InChIKeyMBVMRRHFXNOJFU-QMMMGPOBSA-N
MW369.27 g/mol
LogP2.78
Rot. Bonds8

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

[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (PubChem CID 7409280) has the molecular formula C13H18Cl2N2O4S and a molecular weight of 369.27 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
PubChem CID7409280
Molecular FormulaC13H18Cl2N2O4S
Molecular Weight369.27 g/mol
Exact Mass368.04
IUPAC Name[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCOCCNC(=O)[C@H](CC(C)C)OC(=O)c1nsc(Cl)c1Cl
InChIInChI=1S/C13H18Cl2N2O4S/c1-7(2)6-8(12(18)16-4-5-20-3)21-13(19)10-9(14)11(15)22-17-10/h7-8H,4-6H2,1-3H3,(H,16,18)/t8-/m0/s1
InChIKeyMBVMRRHFXNOJFU-QMMMGPOBSA-N
XLogP2.78
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 52.78
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

[(2R)-1-(2-methoxyethylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 7409327
[(2R)-1-(cyclohexylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 1470315
[(2S)-1-(2-methylbutan-2-ylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 7409338
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 1470289
[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 3220362
1-chloroethyl N-(2-methoxyethyl)carbamate
CID 150618578
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 8569640
(2S)-2-hydroxy-N-(3-methoxypropyl)-4-methylpentanamide
CID 118216551
sodium 4-[(4,5-dichloro-1,2-thiazole-3-carbonyl)amino]butanoate
CID 154722987
(2S)-2-amino-N-[2-(2-methoxyethylamino)-2-oxoethyl]-4-methylpentanamide;hydrochloride
CID 119695009
2-amino-N-(2-methoxyethyl)propanamide
CID 24703832
2-amino-N-(3-methoxypropyl)-4-methylpentanamide
CID 22170060

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The IUPAC name of [(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (CID 7409280) is [(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The canonical SMILES for [(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is COCCNC(=O)[C@H](CC(C)C)OC(=O)c1nsc(Cl)c1Cl.
What is the InChIKey of [(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The InChIKey is MBVMRRHFXNOJFU-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18Cl2N2O4S/c1-7(2)6-8(12(18)16-4-5-20-3)21-13(19)10-9(14)11(15)22-17-10/h7-8H,4-6H2,1-3H3,(H,16,18)/t8-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate has a molecular weight of 369.27 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 7409280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).