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

C18H15N3O3S — CID 54773738

IUPAC3-nitro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide
SMILESO=C(NCCc1nc(-c2ccccc2)cs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O3S/c22-18(14-7-4-8-15(11-14)21(23)24)19-10-9-17-20-16(12-25-17)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,19,22)
InChIKeyLIYVWMXUZLFTEM-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.69
Rot. Bonds6

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

3-nitro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide (PubChem CID 54773738) has the molecular formula C18H15N3O3S and a molecular weight of 353.40 g/mol. Its IUPAC name is 3-nitro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide
PubChem CID54773738
Molecular FormulaC18H15N3O3S
Molecular Weight353.40 g/mol
Exact Mass353.08
IUPAC Name3-nitro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide
SMILESO=C(NCCc1nc(-c2ccccc2)cs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H15N3O3S/c22-18(14-7-4-8-15(11-14)21(23)24)19-10-9-17-20-16(12-25-17)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,19,22)
InChIKeyLIYVWMXUZLFTEM-UHFFFAOYSA-N
XLogP3.69
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.69
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 3-nitro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide?
The IUPAC name of 3-nitro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide (CID 54773738) is 3-nitro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide?
The canonical SMILES for 3-nitro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide is O=C(NCCc1nc(-c2ccccc2)cs1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide?
The InChIKey is LIYVWMXUZLFTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O3S/c22-18(14-7-4-8-15(11-14)21(23)24)19-10-9-17-20-16(12-25-17)13-5-2-1-3-6-13/h1-8,11-12H,9-10H2,(H,19,22).
What are the key properties of 3-nitro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide?
3-nitro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide has a molecular weight of 353.40 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]benzamide is sourced from PubChem (CID 54773738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).