2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitroaniline

C10H9N3O3S — CID 106921547

IUPAC2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitroaniline
SMILESCc1coc(Sc2ccc([N+](=O)[O-])cc2N)n1
InChIInChI=1S/C10H9N3O3S/c1-6-5-16-10(12-6)17-9-3-2-7(13(14)15)4-8(9)11/h2-5H,11H2,1H3
InChIKeyHBILZZWCPRPEJR-UHFFFAOYSA-N
MW251.27 g/mol
LogP2.62
Rot. Bonds3

About 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitroaniline

2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitroaniline (PubChem CID 106921547) has the molecular formula C10H9N3O3S and a molecular weight of 251.27 g/mol. Its IUPAC name is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitroaniline.

Molecular Properties

Compound Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitroaniline
PubChem CID106921547
Molecular FormulaC10H9N3O3S
Molecular Weight251.27 g/mol
Exact Mass251.04
IUPAC Name2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitroaniline
SMILESCc1coc(Sc2ccc([N+](=O)[O-])cc2N)n1
InChIInChI=1S/C10H9N3O3S/c1-6-5-16-10(12-6)17-9-3-2-7(13(14)15)4-8(9)11/h2-5H,11H2,1H3
InChIKeyHBILZZWCPRPEJR-UHFFFAOYSA-N
XLogP2.62
TPSA95.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitroaniline?
The IUPAC name of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitroaniline (CID 106921547) is 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitroaniline.
What is the SMILES notation for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitroaniline?
The canonical SMILES for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitroaniline is Cc1coc(Sc2ccc([N+](=O)[O-])cc2N)n1.
What is the InChIKey of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitroaniline?
The InChIKey is HBILZZWCPRPEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3S/c1-6-5-16-10(12-6)17-9-3-2-7(13(14)15)4-8(9)11/h2-5H,11H2,1H3.
What are the key properties of 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitroaniline?
2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitroaniline has a molecular weight of 251.27 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-5-nitroaniline is sourced from PubChem (CID 106921547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).