2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1,3-oxazole

C10H7BrN2O3S — CID 100675198

IUPAC2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1,3-oxazole
SMILESO=[N+]([O-])c1cc(CSc2ncco2)ccc1Br
InChIInChI=1S/C10H7BrN2O3S/c11-8-2-1-7(5-9(8)13(14)15)6-17-10-12-3-4-16-10/h1-5H,6H2
InChIKeyXNYNJBHEQRXGIE-UHFFFAOYSA-N
MW315.15 g/mol
LogP3.64
Rot. Bonds4

About 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1,3-oxazole

2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1,3-oxazole (PubChem CID 100675198) has the molecular formula C10H7BrN2O3S and a molecular weight of 315.15 g/mol. Its IUPAC name is 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1,3-oxazole
PubChem CID100675198
Molecular FormulaC10H7BrN2O3S
Molecular Weight315.15 g/mol
Exact Mass313.94
IUPAC Name2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1,3-oxazole
SMILESO=[N+]([O-])c1cc(CSc2ncco2)ccc1Br
InChIInChI=1S/C10H7BrN2O3S/c11-8-2-1-7(5-9(8)13(14)15)6-17-10-12-3-4-16-10/h1-5H,6H2
InChIKeyXNYNJBHEQRXGIE-UHFFFAOYSA-N
XLogP3.64
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.15
LogP ≤ 53.64
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-[(3-Fluoro-4-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 106921271
2-[(2-Fluoro-3-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 107349744
2-(4-Bromo-2-nitrophenyl)sulfanyl-1,3-oxazole
CID 106898498
2-[(4-Chloro-3-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 106921260
2-[(2-Chloro-5-nitrophenyl)methylsulfanyl]-1,3-oxazole
CID 106921272
3-Bromo-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921787
2-Bromo-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921819
3-Bromo-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921821
5-Bromo-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921903
3-Bromo-4-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106921953
2-Nitro-5-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106925531
4-Nitro-2-(1,3-oxazol-2-ylsulfanylmethyl)aniline
CID 106925536

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1,3-oxazole?
The IUPAC name of 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1,3-oxazole (CID 100675198) is 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1,3-oxazole.
What is the SMILES notation for 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1,3-oxazole?
The canonical SMILES for 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1,3-oxazole is O=[N+]([O-])c1cc(CSc2ncco2)ccc1Br.
What is the InChIKey of 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1,3-oxazole?
The InChIKey is XNYNJBHEQRXGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrN2O3S/c11-8-2-1-7(5-9(8)13(14)15)6-17-10-12-3-4-16-10/h1-5H,6H2.
What are the key properties of 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1,3-oxazole?
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1,3-oxazole has a molecular weight of 315.15 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1,3-oxazole is sourced from PubChem (CID 100675198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).