methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate

C20H20N2O5S — CID 132569234

IUPACmethyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@@]1([C@H](C[N+](=O)[O-])c2ccc(OC)cc2)CSC(c2ccccc2)=N1
InChIInChI=1S/C20H20N2O5S/c1-26-16-10-8-14(9-11-16)17(12-22(24)25)20(19(23)27-2)13-28-18(21-20)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3/t17-,20+/m1/s1
InChIKeyMAQCGDYIDHHHKO-XLIONFOSSA-N
MW400.46 g/mol
LogP3.16
Rot. Bonds7

About methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate

methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate (PubChem CID 132569234) has the molecular formula C20H20N2O5S and a molecular weight of 400.46 g/mol. Its IUPAC name is methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
PubChem CID132569234
Molecular FormulaC20H20N2O5S
Molecular Weight400.46 g/mol
Exact Mass400.11
IUPAC Namemethyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@@]1([C@H](C[N+](=O)[O-])c2ccc(OC)cc2)CSC(c2ccccc2)=N1
InChIInChI=1S/C20H20N2O5S/c1-26-16-10-8-14(9-11-16)17(12-22(24)25)20(19(23)27-2)13-28-18(21-20)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3/t17-,20+/m1/s1
InChIKeyMAQCGDYIDHHHKO-XLIONFOSSA-N
XLogP3.16
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (4S)-4-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 132569235
methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 132966127
methyl (4R)-2-phenyl-4-[(1S)-1-phenylprop-2-enyl]-5H-1,3-thiazole-4-carboxylate
CID 155931041
propan-2-yl 4-benzyl-2-(4-methoxyphenyl)-5H-1,3-thiazole-4-carboxylate
CID 10248534
tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 132966135
methyl (3R,4S)-4-(4-methoxyphenyl)-5-nitro-3-phenylpentanoate
CID 102173330
(2R,3S)-2-(4-methoxyphenyl)-N-methyl-4-nitro-3-phenylbutanamide
CID 102496979
2-[(1R)-1-(4-methoxyphenyl)-2-nitroethyl]sulfanylbenzoic acid
CID 957585
(5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione
CID 132584121
2-(4-methoxyphenyl)-2-(2-nitro-1-phenylethyl)indene-1,3-dione
CID 23931674
(2R,3R)-2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-1,3-diphenylpentan-1-one
CID 54769690
O-[1-(4-methoxyphenyl)-2-nitroethyl] ethanethioate
CID 121224935

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate (CID 132569234) is methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate is COC(=O)[C@@]1([C@H](C[N+](=O)[O-])c2ccc(OC)cc2)CSC(c2ccccc2)=N1.
What is the InChIKey of methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate?
The InChIKey is MAQCGDYIDHHHKO-XLIONFOSSA-N. The full InChI is InChI=1S/C20H20N2O5S/c1-26-16-10-8-14(9-11-16)17(12-22(24)25)20(19(23)27-2)13-28-18(21-20)15-6-4-3-5-7-15/h3-11,17H,12-13H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate?
methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 400.46 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 132569234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).