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

C24H19N3O5S — CID 1380986

IUPAC4-methoxy-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C24H19N3O5S/c1-31-19-11-5-15(6-12-19)21-22(16-3-9-18(10-4-16)27(29)30)33-24(25-21)26-23(28)17-7-13-20(32-2)14-8-17/h3-14H,1-2H3,(H,25,26,28)
InChIKeyBAGBRQFRXOWPMY-UHFFFAOYSA-N
MW461.50 g/mol
LogP5.65
Rot. Bonds7

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

4-methoxy-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide (PubChem CID 1380986) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is 4-methoxy-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-methoxy-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
PubChem CID1380986
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Name4-methoxy-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIInChI=1S/C24H19N3O5S/c1-31-19-11-5-15(6-12-19)21-22(16-3-9-18(10-4-16)27(29)30)33-24(25-21)26-23(28)17-7-13-20(32-2)14-8-17/h3-14H,1-2H3,(H,25,26,28)
InChIKeyBAGBRQFRXOWPMY-UHFFFAOYSA-N
XLogP5.65
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.50
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The IUPAC name of 4-methoxy-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide (CID 1380986) is 4-methoxy-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide.
What is the SMILES notation for 4-methoxy-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The canonical SMILES for 4-methoxy-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide is COc1ccc(C(=O)Nc2nc(-c3ccc(OC)cc3)c(-c3ccc([N+](=O)[O-])cc3)s2)cc1.
What is the InChIKey of 4-methoxy-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
The InChIKey is BAGBRQFRXOWPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-31-19-11-5-15(6-12-19)21-22(16-3-9-18(10-4-16)27(29)30)33-24(25-21)26-23(28)17-7-13-20(32-2)14-8-17/h3-14H,1-2H3,(H,25,26,28).
What are the key properties of 4-methoxy-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide?
4-methoxy-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide has a molecular weight of 461.50 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[4-(4-methoxyphenyl)-5-(4-nitrophenyl)-1,3-thiazol-2-yl]benzamide is sourced from PubChem (CID 1380986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).