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

C14H20Cl2N2O3S — CID 7409282

IUPAC[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCC(C)C[C@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NC(C)(C)C
InChIInChI=1S/C14H20Cl2N2O3S/c1-7(2)6-8(12(19)17-14(3,4)5)21-13(20)10-9(15)11(16)22-18-10/h7-8H,6H2,1-5H3,(H,17,19)/t8-/m0/s1
InChIKeyMBEUTCPACXIJDU-QMMMGPOBSA-N
MW367.30 g/mol
LogP3.94
Rot. Bonds5

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

[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (PubChem CID 7409282) has the molecular formula C14H20Cl2N2O3S and a molecular weight of 367.30 g/mol. Its IUPAC name is [(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
PubChem CID7409282
Molecular FormulaC14H20Cl2N2O3S
Molecular Weight367.30 g/mol
Exact Mass366.06
IUPAC Name[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCC(C)C[C@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NC(C)(C)C
InChIInChI=1S/C14H20Cl2N2O3S/c1-7(2)6-8(12(19)17-14(3,4)5)21-13(20)10-9(15)11(16)22-18-10/h7-8H,6H2,1-5H3,(H,17,19)/t8-/m0/s1
InChIKeyMBEUTCPACXIJDU-QMMMGPOBSA-N
XLogP3.94
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The IUPAC name of [(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate (CID 7409282) is [(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for [(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The canonical SMILES for [(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is CC(C)C[C@H](OC(=O)c1nsc(Cl)c1Cl)C(=O)NC(C)(C)C.
What is the InChIKey of [(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The InChIKey is MBEUTCPACXIJDU-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H20Cl2N2O3S/c1-7(2)6-8(12(19)17-14(3,4)5)21-13(20)10-9(15)11(16)22-18-10/h7-8H,6H2,1-5H3,(H,17,19)/t8-/m0/s1.
What are the key properties of [(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate has a molecular weight of 367.30 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 7409282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).