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

C15H13N5O4S — CID 4142176

IUPACN-(5-methyl-1,2-oxazol-3-yl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1cc(NC(=O)CSc2nccn2-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C15H13N5O4S/c1-10-8-13(18-24-10)17-14(21)9-25-15-16-6-7-19(15)11-2-4-12(5-3-11)20(22)23/h2-8H,9H2,1H3,(H,17,18,21)
InChIKeyDJABOXNFCHUEBL-UHFFFAOYSA-N
MW359.37 g/mol
LogP2.81
Rot. Bonds6

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

N-(5-methyl-1,2-oxazol-3-yl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide (PubChem CID 4142176) has the molecular formula C15H13N5O4S and a molecular weight of 359.37 g/mol. Its IUPAC name is N-(5-methyl-1,2-oxazol-3-yl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(5-methyl-1,2-oxazol-3-yl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide
PubChem CID4142176
Molecular FormulaC15H13N5O4S
Molecular Weight359.37 g/mol
Exact Mass359.07
IUPAC NameN-(5-methyl-1,2-oxazol-3-yl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide
SMILESCc1cc(NC(=O)CSc2nccn2-c2ccc([N+](=O)[O-])cc2)no1
InChIInChI=1S/C15H13N5O4S/c1-10-8-13(18-24-10)17-14(21)9-25-15-16-6-7-19(15)11-2-4-12(5-3-11)20(22)23/h2-8H,9H2,1H3,(H,17,18,21)
InChIKeyDJABOXNFCHUEBL-UHFFFAOYSA-N
XLogP2.81
TPSA116.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-(5-methyl-1,2-oxazol-3-yl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide (CID 4142176) is N-(5-methyl-1,2-oxazol-3-yl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(5-methyl-1,2-oxazol-3-yl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-(5-methyl-1,2-oxazol-3-yl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide is Cc1cc(NC(=O)CSc2nccn2-c2ccc([N+](=O)[O-])cc2)no1.
What is the InChIKey of N-(5-methyl-1,2-oxazol-3-yl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide?
The InChIKey is DJABOXNFCHUEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O4S/c1-10-8-13(18-24-10)17-14(21)9-25-15-16-6-7-19(15)11-2-4-12(5-3-11)20(22)23/h2-8H,9H2,1H3,(H,17,18,21).
What are the key properties of N-(5-methyl-1,2-oxazol-3-yl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide?
N-(5-methyl-1,2-oxazol-3-yl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide has a molecular weight of 359.37 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,2-oxazol-3-yl)-2-[1-(4-nitrophenyl)imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 4142176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).