2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole

C10H7ClN2O3S — CID 106921272

IUPAC2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(Cl)c(CSc2ncco2)c1
InChIInChI=1S/C10H7ClN2O3S/c11-9-2-1-8(13(14)15)5-7(9)6-17-10-12-3-4-16-10/h1-5H,6H2
InChIKeyQCADWLMOXJLGBU-UHFFFAOYSA-N
MW270.70 g/mol
LogP3.53
Rot. Bonds4

About 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole

2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole (PubChem CID 106921272) has the molecular formula C10H7ClN2O3S and a molecular weight of 270.70 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole
PubChem CID106921272
Molecular FormulaC10H7ClN2O3S
Molecular Weight270.70 g/mol
Exact Mass269.99
IUPAC Name2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole
SMILESO=[N+]([O-])c1ccc(Cl)c(CSc2ncco2)c1
InChIInChI=1S/C10H7ClN2O3S/c11-9-2-1-8(13(14)15)5-7(9)6-17-10-12-3-4-16-10/h1-5H,6H2
InChIKeyQCADWLMOXJLGBU-UHFFFAOYSA-N
XLogP3.53
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.70
LogP ≤ 53.53
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

2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-methylpyrimidine
CID 62267130
1-chloro-2-[(2-chlorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169240
1-chloro-2-[(4-fluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43169241
1-chloro-2-[(4-methylphenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350527
1-chloro-2-[(3,4-difluorophenyl)sulfanylmethyl]-4-nitrobenzene
CID 43350570
1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole
CID 43169178
3-[(2-chloro-5-nitrophenyl)methylsulfanyl]oxetane
CID 79326375
2-nitro-6-(1,3-oxazol-2-ylsulfanylmethyl)benzoic acid
CID 106920733
2-nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106925531
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1H-benzimidazole
CID 5093656
3-[(2-chloro-5-nitrophenyl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 62882827
5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
CID 106926348

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole (CID 106921272) is 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole is O=[N+]([O-])c1ccc(Cl)c(CSc2ncco2)c1.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole?
The InChIKey is QCADWLMOXJLGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClN2O3S/c11-9-2-1-8(13(14)15)5-7(9)6-17-10-12-3-4-16-10/h1-5H,6H2.
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole?
2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole has a molecular weight of 270.70 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole is sourced from PubChem (CID 106921272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).