ethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate

C20H21N3O3S2 — CID 98368343

IUPACethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C(=O)CSc1nccn1-c1ccccc1C)c1nc(C)cs1
InChIInChI=1S/C20H21N3O3S2/c1-4-26-19(25)17(18-22-14(3)11-27-18)16(24)12-28-20-21-9-10-23(20)15-8-6-5-7-13(15)2/h5-11,17H,4,12H2,1-3H3/t17-/m0/s1
InChIKeyULRXOIBUAAJVTR-KRWDZBQOSA-N
MW415.54 g/mol
LogP3.95
Rot. Bonds8

About ethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate

ethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate (PubChem CID 98368343) has the molecular formula C20H21N3O3S2 and a molecular weight of 415.54 g/mol. Its IUPAC name is ethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
PubChem CID98368343
Molecular FormulaC20H21N3O3S2
Molecular Weight415.54 g/mol
Exact Mass415.10
IUPAC Nameethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C(=O)CSc1nccn1-c1ccccc1C)c1nc(C)cs1
InChIInChI=1S/C20H21N3O3S2/c1-4-26-19(25)17(18-22-14(3)11-27-18)16(24)12-28-20-21-9-10-23(20)15-8-6-5-7-13(15)2/h5-11,17H,4,12H2,1-3H3/t17-/m0/s1
InChIKeyULRXOIBUAAJVTR-KRWDZBQOSA-N
XLogP3.95
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 47024737
ethyl (2R)-4-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 98383871
ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 98382987
ethyl 4-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 42950971
N-[1-(2-methylphenyl)ethyl]-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 134028989
1-(4-methylphenyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylethanone
CID 33299321
ethyl (2R)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate
CID 98286303
ethyl 2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-4-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylbutanoate
CID 42950977
3-[1-(2-methylphenyl)imidazol-2-yl]sulfanylpropanoic acid
CID 82133298
ethyl (2S)-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-3-phenylpropanoate
CID 8024886
N-(4-methylcyclohexyl)-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 39756642
N-[(3R)-2-methyl-4-oxopentan-3-yl]-2-[1-(2-methylphenyl)imidazol-2-yl]sulfanylacetamide
CID 94582080

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
The IUPAC name of ethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate (CID 98368343) is ethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate is CCOC(=O)[C@@H](C(=O)CSc1nccn1-c1ccccc1C)c1nc(C)cs1.
What is the InChIKey of ethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
The InChIKey is ULRXOIBUAAJVTR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O3S2/c1-4-26-19(25)17(18-22-14(3)11-27-18)16(24)12-28-20-21-9-10-23(20)15-8-6-5-7-13(15)2/h5-11,17H,4,12H2,1-3H3/t17-/m0/s1.
What are the key properties of ethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
ethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate has a molecular weight of 415.54 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-4-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate is sourced from PubChem (CID 98368343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).