4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide

C17H11N5O4S — CID 167901360

IUPAC4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide
SMILESO=C(NCc1cc(-c2ccccc2)on1)c1cc([N+](=O)[O-])c2nsnc2c1
InChIInChI=1S/C17H11N5O4S/c23-17(11-6-13-16(21-27-20-13)14(7-11)22(24)25)18-9-12-8-15(26-19-12)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,23)
InChIKeyCJMDWWNILWGFGN-UHFFFAOYSA-N
MW381.37 g/mol
LogP3.18
Rot. Bonds5

About 4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide

4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide (PubChem CID 167901360) has the molecular formula C17H11N5O4S and a molecular weight of 381.37 g/mol. Its IUPAC name is 4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide.

Molecular Properties

Compound Name4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide
PubChem CID167901360
Molecular FormulaC17H11N5O4S
Molecular Weight381.37 g/mol
Exact Mass381.05
IUPAC Name4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide
SMILESO=C(NCc1cc(-c2ccccc2)on1)c1cc([N+](=O)[O-])c2nsnc2c1
InChIInChI=1S/C17H11N5O4S/c23-17(11-6-13-16(21-27-20-13)14(7-11)22(24)25)18-9-12-8-15(26-19-12)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,23)
InChIKeyCJMDWWNILWGFGN-UHFFFAOYSA-N
XLogP3.18
TPSA124.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.37
LogP ≤ 53.18
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 4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide?
The IUPAC name of 4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide (CID 167901360) is 4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide.
What is the SMILES notation for 4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide?
The canonical SMILES for 4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide is O=C(NCc1cc(-c2ccccc2)on1)c1cc([N+](=O)[O-])c2nsnc2c1.
What is the InChIKey of 4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide?
The InChIKey is CJMDWWNILWGFGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11N5O4S/c23-17(11-6-13-16(21-27-20-13)14(7-11)22(24)25)18-9-12-8-15(26-19-12)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,23).
What are the key properties of 4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide?
4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide has a molecular weight of 381.37 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,1,3-benzothiadiazole-6-carboxamide is sourced from PubChem (CID 167901360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).