N-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide

C15H11N5O4S — CID 10594491

IUPACN-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ncccc2o1)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N5O4S/c21-13(9-25-15-18-14-12(24-15)2-1-7-16-14)19-17-8-10-3-5-11(6-4-10)20(22)23/h1-8H,9H2,(H,19,21)/b17-8+
InChIKeyCQLGGSBDOYJZOZ-CAOOACKPSA-N
MW357.35 g/mol
LogP2.37
Rot. Bonds6

About N-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide

N-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide (PubChem CID 10594491) has the molecular formula C15H11N5O4S and a molecular weight of 357.35 g/mol. Its IUPAC name is N-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
PubChem CID10594491
Molecular FormulaC15H11N5O4S
Molecular Weight357.35 g/mol
Exact Mass357.05
IUPAC NameN-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
SMILESO=C(CSc1nc2ncccc2o1)N/N=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H11N5O4S/c21-13(9-25-15-18-14-12(24-15)2-1-7-16-14)19-17-8-10-3-5-11(6-4-10)20(22)23/h1-8H,9H2,(H,19,21)/b17-8+
InChIKeyCQLGGSBDOYJZOZ-CAOOACKPSA-N
XLogP2.37
TPSA123.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(4-nitrophenyl)methylideneamino]-2-[(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetamide
CID 73054179
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]acetamide
CID 135659003
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-(4-chlorophenyl)methylideneamino]acetamide
CID 5408332
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 5422706
2-(1,3-benzoxazol-2-ylsulfanyl)-N-[(Z)-pyridin-3-ylmethylideneamino]acetamide
CID 5418808
2-[(4-nitrophenyl)methylsulfanyl]-N-(pyridin-4-ylmethylideneamino)acetamide
CID 804807
N-(4-acetylphenyl)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 20939901
N-(4-tert-butylphenyl)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 22587560
N-[(E)-(4-bromophenyl)methylideneamino]-2-pyrimidin-2-ylsulfanylacetamide
CID 6880658
N-[(4-methylsulfanylphenyl)methylideneamino]-2-[(4-nitrophenyl)methylsulfanyl]acetamide
CID 3990726
2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-nitrophenyl)methylideneamino]acetamide
CID 1424795
N-(2-methoxyphenyl)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide
CID 20948841

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide?
The IUPAC name of N-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide (CID 10594491) is N-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide.
What is the SMILES notation for N-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide?
The canonical SMILES for N-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide is O=C(CSc1nc2ncccc2o1)N/N=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide?
The InChIKey is CQLGGSBDOYJZOZ-CAOOACKPSA-N. The full InChI is InChI=1S/C15H11N5O4S/c21-13(9-25-15-18-14-12(24-15)2-1-7-16-14)19-17-8-10-3-5-11(6-4-10)20(22)23/h1-8H,9H2,(H,19,21)/b17-8+.
What are the key properties of N-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide?
N-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide has a molecular weight of 357.35 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-nitrophenyl)methylideneamino]-2-([1,3]oxazolo[4,5-b]pyridin-2-ylsulfanyl)acetamide is sourced from PubChem (CID 10594491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).