[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate

C16H15Cl3N2O3S — CID 25414238

IUPAC[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H](OC(=O)c1nsc(Cl)c1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl3N2O3S/c1-16(2,3)20-14(22)12(8-4-6-9(17)7-5-8)24-15(23)11-10(18)13(19)25-21-11/h4-7,12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyONKLRUQJBZRXKP-LBPRGKRZSA-N
MW421.73 g/mol
LogP4.92
Rot. Bonds4

About [(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate

[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate (PubChem CID 25414238) has the molecular formula C16H15Cl3N2O3S and a molecular weight of 421.73 g/mol. Its IUPAC name is [(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
PubChem CID25414238
Molecular FormulaC16H15Cl3N2O3S
Molecular Weight421.73 g/mol
Exact Mass419.99
IUPAC Name[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
SMILESCC(C)(C)NC(=O)[C@@H](OC(=O)c1nsc(Cl)c1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C16H15Cl3N2O3S/c1-16(2,3)20-14(22)12(8-4-6-9(17)7-5-8)24-15(23)11-10(18)13(19)25-21-11/h4-7,12H,1-3H3,(H,20,22)/t12-/m0/s1
InChIKeyONKLRUQJBZRXKP-LBPRGKRZSA-N
XLogP4.92
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.73
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate with MolForge

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Related Compounds

[1-(4-chlorophenyl)-2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 3220415
[(2S)-1-(tert-butylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 7409282
[(2S)-1-(2-methylbutan-2-ylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 7409338
[2-(tert-butylamino)-1-(4-methoxycarbonylphenyl)-2-oxoethyl] 4-cyanobenzoate
CID 176691381
[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 3220362
2-(4-chlorophenyl)-N-(2-hydroxy-3,4-dimethylpentan-3-yl)propanamide
CID 70276088
[(2R)-1-(cyclopentylamino)-1-oxobutan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 1470332
methyl (2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)acetate
CID 10335827
4-amino-5-N-[(1R)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-5-N-(4-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide
CID 40580921
[(2S)-1-(2-methoxyethylamino)-4-methyl-1-oxopentan-2-yl] 4,5-dichloro-1,2-thiazole-3-carboxylate
CID 7409280
2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chlorophenyl)acetic acid
CID 70132721
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-acetamido-3-(4-chlorophenyl)propanoate
CID 46625327

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The IUPAC name of [(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate (CID 25414238) is [(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate.
What is the SMILES notation for [(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The canonical SMILES for [(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate is CC(C)(C)NC(=O)[C@@H](OC(=O)c1nsc(Cl)c1Cl)c1ccc(Cl)cc1.
What is the InChIKey of [(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
The InChIKey is ONKLRUQJBZRXKP-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15Cl3N2O3S/c1-16(2,3)20-14(22)12(8-4-6-9(17)7-5-8)24-15(23)11-10(18)13(19)25-21-11/h4-7,12H,1-3H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate?
[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate has a molecular weight of 421.73 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl] 4,5-dichloro-1,2-thiazole-3-carboxylate is sourced from PubChem (CID 25414238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).