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

C23H17N3O3S — CID 54774026

IUPAC4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(-c2nc(-c3ccccc3)cs2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17N3O3S/c27-22(18-9-11-20(12-10-18)26(28)29)24-14-16-5-4-8-19(13-16)23-25-21(15-30-23)17-6-2-1-3-7-17/h1-13,15H,14H2,(H,24,27)
InChIKeyWWALPALVRLCFSD-UHFFFAOYSA-N
MW415.47 g/mol
LogP5.32
Rot. Bonds6

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

4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide (PubChem CID 54774026) has the molecular formula C23H17N3O3S and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
PubChem CID54774026
Molecular FormulaC23H17N3O3S
Molecular Weight415.47 g/mol
Exact Mass415.10
IUPAC Name4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
SMILESO=C(NCc1cccc(-c2nc(-c3ccccc3)cs2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H17N3O3S/c27-22(18-9-11-20(12-10-18)26(28)29)24-14-16-5-4-8-19(13-16)23-25-21(15-30-23)17-6-2-1-3-7-17/h1-13,15H,14H2,(H,24,27)
InChIKeyWWALPALVRLCFSD-UHFFFAOYSA-N
XLogP5.32
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.47
LogP ≤ 55.32
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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Related Compounds

(E)-3-(4-nitrophenyl)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]prop-2-enamide
CID 108738487
N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]naphthalene-1-carboxamide
CID 108761369
N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]furan-2-carboxamide
CID 54774064
3-nitro-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]benzamide
CID 17163934
5-bromo-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]furan-2-carboxamide
CID 108761306
2,3,6-trichloro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide
CID 108738492
4-oxo-4-phenyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]butanamide
CID 108738568
N-[[4-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pyridine-4-carboxamide
CID 108739638
ethyl N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]carbamate
CID 108738545
2-(2-methoxyethoxy)-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]acetamide
CID 108738527
5-oxo-5-phenyl-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]pentanamide
CID 108738573
2-(3-iodophenyl)-4-(4-nitrophenyl)-1,3-thiazole
CID 86025063

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide?
The IUPAC name of 4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide (CID 54774026) is 4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide?
The canonical SMILES for 4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide is O=C(NCc1cccc(-c2nc(-c3ccccc3)cs2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide?
The InChIKey is WWALPALVRLCFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O3S/c27-22(18-9-11-20(12-10-18)26(28)29)24-14-16-5-4-8-19(13-16)23-25-21(15-30-23)17-6-2-1-3-7-17/h1-13,15H,14H2,(H,24,27).
What are the key properties of 4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide?
4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide has a molecular weight of 415.47 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[[3-(4-phenyl-1,3-thiazol-2-yl)phenyl]methyl]benzamide is sourced from PubChem (CID 54774026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).