5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole

C18H14BrClN2O3S — CID 54753368

IUPAC5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc(C[C@H](Sc2ccc(Cl)cc2)c2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C18H14BrClN2O3S/c1-11-18(22(23)24)16(25-21-11)10-17(14-4-2-3-5-15(14)19)26-13-8-6-12(20)7-9-13/h2-9,17H,10H2,1H3/t17-/m0/s1
InChIKeyQFJFTVRXYOAJLA-KRWDZBQOSA-N
MW453.75 g/mol
LogP6.38
Rot. Bonds6

About 5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole

5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole (PubChem CID 54753368) has the molecular formula C18H14BrClN2O3S and a molecular weight of 453.75 g/mol. Its IUPAC name is 5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole.

Molecular Properties

Compound Name5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole
PubChem CID54753368
Molecular FormulaC18H14BrClN2O3S
Molecular Weight453.75 g/mol
Exact Mass451.96
IUPAC Name5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole
SMILESCc1noc(C[C@H](Sc2ccc(Cl)cc2)c2ccccc2Br)c1[N+](=O)[O-]
InChIInChI=1S/C18H14BrClN2O3S/c1-11-18(22(23)24)16(25-21-11)10-17(14-4-2-3-5-15(14)19)26-13-8-6-12(20)7-9-13/h2-9,17H,10H2,1H3/t17-/m0/s1
InChIKeyQFJFTVRXYOAJLA-KRWDZBQOSA-N
XLogP6.38
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.75
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole?
The IUPAC name of 5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole (CID 54753368) is 5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole.
What is the SMILES notation for 5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole?
The canonical SMILES for 5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole is Cc1noc(C[C@H](Sc2ccc(Cl)cc2)c2ccccc2Br)c1[N+](=O)[O-].
What is the InChIKey of 5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole?
The InChIKey is QFJFTVRXYOAJLA-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H14BrClN2O3S/c1-11-18(22(23)24)16(25-21-11)10-17(14-4-2-3-5-15(14)19)26-13-8-6-12(20)7-9-13/h2-9,17H,10H2,1H3/t17-/m0/s1.
What are the key properties of 5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole?
5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole has a molecular weight of 453.75 g/mol, XLogP of 6.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-(2-bromophenyl)-2-(4-chlorophenyl)sulfanylethyl]-3-methyl-4-nitro-1,2-oxazole is sourced from PubChem (CID 54753368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).