2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide

C16H11N3O3S — CID 3106386

IUPAC2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O3S/c20-15(12-8-4-5-9-14(12)19(21)22)18-16-17-13(10-23-16)11-6-2-1-3-7-11/h1-10H,(H,17,18,20)
InChIKeyCBRUAMMPCJIORF-UHFFFAOYSA-N
MW325.35 g/mol
LogP3.97
Rot. Bonds4

About 2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide

2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide (PubChem CID 3106386) has the molecular formula C16H11N3O3S and a molecular weight of 325.35 g/mol. Its IUPAC name is 2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
PubChem CID3106386
Molecular FormulaC16H11N3O3S
Molecular Weight325.35 g/mol
Exact Mass325.05
IUPAC Name2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H11N3O3S/c20-15(12-8-4-5-9-14(12)19(21)22)18-16-17-13(10-23-16)11-6-2-1-3-7-11/h1-10H,(H,17,18,20)
InChIKeyCBRUAMMPCJIORF-UHFFFAOYSA-N
XLogP3.97
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.35
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide?
The IUPAC name of 2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide (CID 3106386) is 2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide is O=C(Nc1nc(-c2ccccc2)cs1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide?
The InChIKey is CBRUAMMPCJIORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3S/c20-15(12-8-4-5-9-14(12)19(21)22)18-16-17-13(10-23-16)11-6-2-1-3-7-11/h1-10H,(H,17,18,20).
What are the key properties of 2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide?
2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide has a molecular weight of 325.35 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-N-(4-phenyl-1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 3106386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).