4-methoxy-N-[4-(4-nitrophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide

C23H17N3O4S — CID 2275562

IUPAC4-methoxy-N-[4-(4-nitrophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C23H17N3O4S/c1-30-19-13-9-17(10-14-19)22(27)25-23-24-20(15-7-11-18(12-8-15)26(28)29)21(31-23)16-5-3-2-4-6-16/h2-14H,1H3,(H,24,25,27)
InChIKeyWQFKGIMTELSVSG-UHFFFAOYSA-N
MW431.47 g/mol
LogP5.65
Rot. Bonds6

About 4-methoxy-N-[4-(4-nitrophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide

4-methoxy-N-[4-(4-nitrophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide (PubChem CID 2275562) has the molecular formula C23H17N3O4S and a molecular weight of 431.47 g/mol. Its IUPAC name is 4-methoxy-N-[4-(4-nitrophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[4-(4-nitrophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
PubChem CID2275562
Molecular FormulaC23H17N3O4S
Molecular Weight431.47 g/mol
Exact Mass431.09
IUPAC Name4-methoxy-N-[4-(4-nitrophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)s2)cc1
InChIInChI=1S/C23H17N3O4S/c1-30-19-13-9-17(10-14-19)22(27)25-23-24-20(15-7-11-18(12-8-15)26(28)29)21(31-23)16-5-3-2-4-6-16/h2-14H,1H3,(H,24,25,27)
InChIKeyWQFKGIMTELSVSG-UHFFFAOYSA-N
XLogP5.65
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.47
LogP ≤ 55.65
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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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[4-(4-nitrophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[4-(4-nitrophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide (CID 2275562) is 4-methoxy-N-[4-(4-nitrophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[4-(4-nitrophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[4-(4-nitrophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nc(-c3ccc([N+](=O)[O-])cc3)c(-c3ccccc3)s2)cc1.
What is the InChIKey of 4-methoxy-N-[4-(4-nitrophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide?
The InChIKey is WQFKGIMTELSVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O4S/c1-30-19-13-9-17(10-14-19)22(27)25-23-24-20(15-7-11-18(12-8-15)26(28)29)21(31-23)16-5-3-2-4-6-16/h2-14H,1H3,(H,24,25,27).
What are the key properties of 4-methoxy-N-[4-(4-nitrophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide?
4-methoxy-N-[4-(4-nitrophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide has a molecular weight of 431.47 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-(4-nitrophenyl)-5-phenyl-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 2275562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).