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

C22H15N3O4S — CID 4133281

IUPAC3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H15N3O4S/c26-21(16-5-4-6-17(13-16)25(27)28)24-22-23-20(14-30-22)15-9-11-19(12-10-15)29-18-7-2-1-3-8-18/h1-14H,(H,23,24,26)
InChIKeyLMUBSPAXYWJIJF-UHFFFAOYSA-N
MW417.45 g/mol
LogP5.76
Rot. Bonds6

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

3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 4133281) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is 3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID4133281
Molecular FormulaC22H15N3O4S
Molecular Weight417.45 g/mol
Exact Mass417.08
IUPAC Name3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide
SMILESO=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H15N3O4S/c26-21(16-5-4-6-17(13-16)25(27)28)24-22-23-20(14-30-22)15-9-11-19(12-10-15)29-18-7-2-1-3-8-18/h1-14H,(H,23,24,26)
InChIKeyLMUBSPAXYWJIJF-UHFFFAOYSA-N
XLogP5.76
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.45
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

1-N,3-N-bis[4-(4-nitrophenyl)-1,3-thiazol-2-yl]benzene-1,3-dicarboxamide
CID 3602567
3-(3-nitrophenyl)-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5178070
N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]naphthalene-2-carboxamide
CID 4111369
3-nitro-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)benzamide
CID 4158043
3-methylsulfonyl-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide
CID 16799635
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 19176230
N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-3-pentoxybenzamide
CID 4646219
N-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-nitrobenzamide
CID 18900060
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768587
5-nitro-N-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3555955
N-[4-(5-chlorothiophen-2-yl)-1,3-thiazol-2-yl]-3-nitrobenzamide
CID 2671468
N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide
CID 4527417

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide (CID 4133281) is 3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide is O=C(Nc1nc(-c2ccc(Oc3ccccc3)cc2)cs1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is LMUBSPAXYWJIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S/c26-21(16-5-4-6-17(13-16)25(27)28)24-22-23-20(14-30-22)15-9-11-19(12-10-15)29-18-7-2-1-3-8-18/h1-14H,(H,23,24,26).
What are the key properties of 3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide?
3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 417.45 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 4133281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).