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

C21H23N3O3S2 — CID 98383871

IUPACethyl (2R)-4-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C(=O)CSc1nccn1-c1cccc(C)c1C)c1nc(C)cs1
InChIInChI=1S/C21H23N3O3S2/c1-5-27-20(26)18(19-23-14(3)11-28-19)17(25)12-29-21-22-9-10-24(21)16-8-6-7-13(2)15(16)4/h6-11,18H,5,12H2,1-4H3/t18-/m0/s1
InChIKeyRIESQFHQEOCAIS-SFHVURJKSA-N
MW429.57 g/mol
LogP4.26
Rot. Bonds8

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

ethyl (2R)-4-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate (PubChem CID 98383871) has the molecular formula C21H23N3O3S2 and a molecular weight of 429.57 g/mol. Its IUPAC name is ethyl (2R)-4-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-4-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
PubChem CID98383871
Molecular FormulaC21H23N3O3S2
Molecular Weight429.57 g/mol
Exact Mass429.12
IUPAC Nameethyl (2R)-4-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
SMILESCCOC(=O)[C@@H](C(=O)CSc1nccn1-c1cccc(C)c1C)c1nc(C)cs1
InChIInChI=1S/C21H23N3O3S2/c1-5-27-20(26)18(19-23-14(3)11-28-19)17(25)12-29-21-22-9-10-24(21)16-8-6-7-13(2)15(16)4/h6-11,18H,5,12H2,1-4H3/t18-/m0/s1
InChIKeyRIESQFHQEOCAIS-SFHVURJKSA-N
XLogP4.26
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.26
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-methylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
CID 98368343
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
1-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-3-(4-ethylphenyl)propan-2-one
CID 163542444
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 41459961
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 39757176
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[phenyl(1,3-thiazol-2-yl)methyl]acetamide
CID 56523602
2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(3-methylbutyl)acetamide
CID 41459858
2-[[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-ethylamino]-N-ethylacetamide
CID 40669211
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
4-(difluoromethoxy)-N-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]benzamide
CID 46816872
N'-[2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-fluorobenzohydrazide
CID 46813112

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
The IUPAC name of ethyl (2R)-4-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate (CID 98383871) is ethyl (2R)-4-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-4-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-4-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate is CCOC(=O)[C@@H](C(=O)CSc1nccn1-c1cccc(C)c1C)c1nc(C)cs1.
What is the InChIKey of ethyl (2R)-4-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
The InChIKey is RIESQFHQEOCAIS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H23N3O3S2/c1-5-27-20(26)18(19-23-14(3)11-28-19)17(25)12-29-21-22-9-10-24(21)16-8-6-7-13(2)15(16)4/h6-11,18H,5,12H2,1-4H3/t18-/m0/s1.
What are the key properties of ethyl (2R)-4-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?
ethyl (2R)-4-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate has a molecular weight of 429.57 g/mol, XLogP of 4.26, 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-(2,3-dimethylphenyl)imidazol-2-yl]sulfanyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate is sourced from PubChem (CID 98383871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).