(3S,5S)-3-(4-chlorophenyl)-3-imidazol-1-yl-2-methyl-5-[(4-nitrophenyl)sulfanylmethyl]-1,2-oxazolidine

C20H19ClN4O3S — CID 6482636

IUPAC(3S,5S)-3-(4-chlorophenyl)-3-imidazol-1-yl-2-methyl-5-[(4-nitrophenyl)sulfanylmethyl]-1,2-oxazolidine
SMILESCN1O[C@H](CSc2ccc([N+](=O)[O-])cc2)C[C@]1(c1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C20H19ClN4O3S/c1-23-20(24-11-10-22-14-24,15-2-4-16(21)5-3-15)12-18(28-23)13-29-19-8-6-17(7-9-19)25(26)27/h2-11,14,18H,12-13H2,1H3/t18-,20+/m0/s1
InChIKeyGDQDWVWARFDZAJ-AZUAARDMSA-N
MW430.92 g/mol
LogP4.57
Rot. Bonds6

About (3S,5S)-3-(4-chlorophenyl)-3-imidazol-1-yl-2-methyl-5-[(4-nitrophenyl)sulfanylmethyl]-1,2-oxazolidine

(3S,5S)-3-(4-chlorophenyl)-3-imidazol-1-yl-2-methyl-5-[(4-nitrophenyl)sulfanylmethyl]-1,2-oxazolidine (PubChem CID 6482636) has the molecular formula C20H19ClN4O3S and a molecular weight of 430.92 g/mol. Its IUPAC name is (3S,5S)-3-(4-chlorophenyl)-3-imidazol-1-yl-2-methyl-5-[(4-nitrophenyl)sulfanylmethyl]-1,2-oxazolidine.

Molecular Properties

Compound Name(3S,5S)-3-(4-chlorophenyl)-3-imidazol-1-yl-2-methyl-5-[(4-nitrophenyl)sulfanylmethyl]-1,2-oxazolidine
PubChem CID6482636
Molecular FormulaC20H19ClN4O3S
Molecular Weight430.92 g/mol
Exact Mass430.09
IUPAC Name(3S,5S)-3-(4-chlorophenyl)-3-imidazol-1-yl-2-methyl-5-[(4-nitrophenyl)sulfanylmethyl]-1,2-oxazolidine
SMILESCN1O[C@H](CSc2ccc([N+](=O)[O-])cc2)C[C@]1(c1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C20H19ClN4O3S/c1-23-20(24-11-10-22-14-24,15-2-4-16(21)5-3-15)12-18(28-23)13-29-19-8-6-17(7-9-19)25(26)27/h2-11,14,18H,12-13H2,1H3/t18-,20+/m0/s1
InChIKeyGDQDWVWARFDZAJ-AZUAARDMSA-N
XLogP4.57
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.92
LogP ≤ 54.57
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

1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70532425
[3-(4-chlorophenyl)-3-(imidazol-1-ylmethyl)-2-methyl-1,2-oxazolidin-5-yl]methanol
CID 14326454
1-chloro-4-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 15716431
1-chloro-4-nitrobenzene;ethane
CID 90737802
ethane;3-[(4-nitrophenyl)sulfanylmethyl]oxetane
CID 156816993
1-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]imidazole
CID 174800005
1-(cyclopropylmethylsulfanyl)-4-nitrobenzene
CID 68698105
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-nitrophenyl)sulfanylethanone
CID 52724306
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507938
1-[[4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507854
3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 152768725
1-[[2-(2,4-dichlorophenyl)-4-[(4-nitrophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 88723666

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-(4-chlorophenyl)-3-imidazol-1-yl-2-methyl-5-[(4-nitrophenyl)sulfanylmethyl]-1,2-oxazolidine?
The IUPAC name of (3S,5S)-3-(4-chlorophenyl)-3-imidazol-1-yl-2-methyl-5-[(4-nitrophenyl)sulfanylmethyl]-1,2-oxazolidine (CID 6482636) is (3S,5S)-3-(4-chlorophenyl)-3-imidazol-1-yl-2-methyl-5-[(4-nitrophenyl)sulfanylmethyl]-1,2-oxazolidine.
What is the SMILES notation for (3S,5S)-3-(4-chlorophenyl)-3-imidazol-1-yl-2-methyl-5-[(4-nitrophenyl)sulfanylmethyl]-1,2-oxazolidine?
The canonical SMILES for (3S,5S)-3-(4-chlorophenyl)-3-imidazol-1-yl-2-methyl-5-[(4-nitrophenyl)sulfanylmethyl]-1,2-oxazolidine is CN1O[C@H](CSc2ccc([N+](=O)[O-])cc2)C[C@]1(c1ccc(Cl)cc1)n1ccnc1.
What is the InChIKey of (3S,5S)-3-(4-chlorophenyl)-3-imidazol-1-yl-2-methyl-5-[(4-nitrophenyl)sulfanylmethyl]-1,2-oxazolidine?
The InChIKey is GDQDWVWARFDZAJ-AZUAARDMSA-N. The full InChI is InChI=1S/C20H19ClN4O3S/c1-23-20(24-11-10-22-14-24,15-2-4-16(21)5-3-15)12-18(28-23)13-29-19-8-6-17(7-9-19)25(26)27/h2-11,14,18H,12-13H2,1H3/t18-,20+/m0/s1.
What are the key properties of (3S,5S)-3-(4-chlorophenyl)-3-imidazol-1-yl-2-methyl-5-[(4-nitrophenyl)sulfanylmethyl]-1,2-oxazolidine?
(3S,5S)-3-(4-chlorophenyl)-3-imidazol-1-yl-2-methyl-5-[(4-nitrophenyl)sulfanylmethyl]-1,2-oxazolidine has a molecular weight of 430.92 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-(4-chlorophenyl)-3-imidazol-1-yl-2-methyl-5-[(4-nitrophenyl)sulfanylmethyl]-1,2-oxazolidine is sourced from PubChem (CID 6482636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).