ethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate

C21H26N2O5S — CID 11654635

IUPACethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H]2C[C@@H]([C@H]3COC(C)(C)O3)ON2Cc2ccccc2)n1
InChIInChI=1S/C21H26N2O5S/c1-4-25-20(24)15-13-29-19(22-15)16-10-17(18-12-26-21(2,3)27-18)28-23(16)11-14-8-6-5-7-9-14/h5-9,13,16-18H,4,10-12H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyBDQXRGKBKXVWNC-FGTMMUONSA-N
MW418.52 g/mol
LogP3.72
Rot. Bonds6

About ethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate (PubChem CID 11654635) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is ethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate
PubChem CID11654635
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Nameethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@H]2C[C@@H]([C@H]3COC(C)(C)O3)ON2Cc2ccccc2)n1
InChIInChI=1S/C21H26N2O5S/c1-4-25-20(24)15-13-29-19(22-15)16-10-17(18-12-26-21(2,3)27-18)28-23(16)11-14-8-6-5-7-9-14/h5-9,13,16-18H,4,10-12H2,1-3H3/t16-,17+,18-/m1/s1
InChIKeyBDQXRGKBKXVWNC-FGTMMUONSA-N
XLogP3.72
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[(3S,5S)-2-benzyl-5-[(1R)-1,2-dihydroxyethyl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate
CID 11516409
ethyl 2-(2,2-dimethylcyclopropyl)-1,3-thiazole-4-carboxylate
CID 107925303
tert-butyl 4-(4-ethoxycarbonyl-1,3-thiazol-2-yl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 10982913
ethyl (E)-3-[1-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridin-2-yl]prop-2-enoate
CID 138966865
2-[(3R,5S)-2-benzyl-3-(hydroxymethyl)-1,2-oxazolidin-5-yl]-1,3-thiazole-4-carboxamide
CID 134997830
ethyl 2-[(2R)-1-[3-(2-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 99795659
ethyl 2-cyclobutyl-1,3-thiazole-4-carboxylate
CID 54513950
(3S,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxyoxazinan-5-ol
CID 11175642
ethyl 2-[(2R)-1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
CID 99834633
(3R,4R)-1-benzyl-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxyazetidin-2-one
CID 10912813
2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,3-thiazole-4-carboxylic acid
CID 10944231
ethyl 2-(phenylmethoxymethyl)-1,3-thiazole-4-carboxylate
CID 137320111

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate (CID 11654635) is ethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@H]2C[C@@H]([C@H]3COC(C)(C)O3)ON2Cc2ccccc2)n1.
What is the InChIKey of ethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is BDQXRGKBKXVWNC-FGTMMUONSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-25-20(24)15-13-29-19(22-15)16-10-17(18-12-26-21(2,3)27-18)28-23(16)11-14-8-6-5-7-9-14/h5-9,13,16-18H,4,10-12H2,1-3H3/t16-,17+,18-/m1/s1.
What are the key properties of ethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,5S)-2-benzyl-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1,2-oxazolidin-3-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 11654635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).