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

C19H17ClN2O4S — CID 132569235

IUPACmethyl (4S)-4-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@@]1([C@H](C[N+](=O)[O-])c2ccc(Cl)cc2)CSC(c2ccccc2)=N1
InChIInChI=1S/C19H17ClN2O4S/c1-26-18(23)19(12-27-17(21-19)14-5-3-2-4-6-14)16(11-22(24)25)13-7-9-15(20)10-8-13/h2-10,16H,11-12H2,1H3/t16-,19+/m1/s1
InChIKeyYVUIJBAARBIXMJ-APWZRJJASA-N
MW404.88 g/mol
LogP3.81
Rot. Bonds6

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

methyl (4S)-4-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate (PubChem CID 132569235) has the molecular formula C19H17ClN2O4S and a molecular weight of 404.88 g/mol. Its IUPAC name is methyl (4S)-4-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
PubChem CID132569235
Molecular FormulaC19H17ClN2O4S
Molecular Weight404.88 g/mol
Exact Mass404.06
IUPAC Namemethyl (4S)-4-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
SMILESCOC(=O)[C@@]1([C@H](C[N+](=O)[O-])c2ccc(Cl)cc2)CSC(c2ccccc2)=N1
InChIInChI=1S/C19H17ClN2O4S/c1-26-18(23)19(12-27-17(21-19)14-5-3-2-4-6-14)16(11-22(24)25)13-7-9-15(20)10-8-13/h2-10,16H,11-12H2,1H3/t16-,19+/m1/s1
InChIKeyYVUIJBAARBIXMJ-APWZRJJASA-N
XLogP3.81
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.88
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxyphenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 132569234
methyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 132966127
tert-butyl (2R)-2-[(1R)-2-nitro-1-phenylethyl]-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 132966135
(5S)-5-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-3-(4-methoxyphenyl)-5-phenyl-1,3-thiazolidine-2,4-dione
CID 132584121
N-[4-tert-butyl-5-[1-(4-chlorophenyl)-2-nitroethyl]-1,3-thiazol-2-yl]-2-methoxybenzamide;hydrobromide
CID 141316341
methyl (2S)-2-[(1R)-1-(4-methylphenyl)-2-nitroethyl]-3-oxo-1H-indene-2-carboxylate
CID 102391570
1-(4-chlorophenyl)-3-nitro-2-phenylpropan-1-one
CID 101095215
ethyl (4S)-4-methyl-2-phenyl-5H-1,3-thiazole-4-carboxylate
CID 11831819
2-acetamido-3-[1-(4-chlorophenyl)-2-nitroethyl]sulfanylpropanoic acid
CID 4737753
(3R,4S)-4-(4-chlorophenyl)-3-methyl-5-nitro-2-oxo-N-phenylpentanamide
CID 46868155
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 139180906
2-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-1,3-diphenylpropane-1,3-dione
CID 25212831

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl (4S)-4-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate (CID 132569235) is methyl (4S)-4-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl (4S)-4-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl (4S)-4-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate is COC(=O)[C@@]1([C@H](C[N+](=O)[O-])c2ccc(Cl)cc2)CSC(c2ccccc2)=N1.
What is the InChIKey of methyl (4S)-4-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate?
The InChIKey is YVUIJBAARBIXMJ-APWZRJJASA-N. The full InChI is InChI=1S/C19H17ClN2O4S/c1-26-18(23)19(12-27-17(21-19)14-5-3-2-4-6-14)16(11-22(24)25)13-7-9-15(20)10-8-13/h2-10,16H,11-12H2,1H3/t16-,19+/m1/s1.
What are the key properties of methyl (4S)-4-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate?
methyl (4S)-4-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 404.88 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-[(1S)-1-(4-chlorophenyl)-2-nitroethyl]-2-phenyl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 132569235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).