N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide

C13H13N3O4S — CID 2227372

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCc1cc(NC(=O)CSCc2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C13H13N3O4S/c1-9-6-12(15-20-9)14-13(17)8-21-7-10-2-4-11(5-3-10)16(18)19/h2-6H,7-8H2,1H3,(H,14,15,17)
InChIKeyAXLWIYPYUKGWPA-UHFFFAOYSA-N
MW307.33 g/mol
LogP2.76
Rot. Bonds6

About N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide

N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide (PubChem CID 2227372) has the molecular formula C13H13N3O4S and a molecular weight of 307.33 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
PubChem CID2227372
Molecular FormulaC13H13N3O4S
Molecular Weight307.33 g/mol
Exact Mass307.06
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide
SMILESCc1cc(NC(=O)CSCc2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C13H13N3O4S/c1-9-6-12(15-20-9)14-13(17)8-21-7-10-2-4-11(5-3-10)16(18)19/h2-6H,7-8H2,1H3,(H,14,15,17)
InChIKeyAXLWIYPYUKGWPA-UHFFFAOYSA-N
XLogP2.76
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide (CID 2227372) is N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide is Cc1cc(NC(=O)CSCc2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
The InChIKey is AXLWIYPYUKGWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4S/c1-9-6-12(15-20-9)14-13(17)8-21-7-10-2-4-11(5-3-10)16(18)19/h2-6H,7-8H2,1H3,(H,14,15,17).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide has a molecular weight of 307.33 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-nitrophenyl)methylsulfanyl]acetamide is sourced from PubChem (CID 2227372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).