4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine

C28H23N5O4S — CID 23879774

IUPAC4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccccc1/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C28H23N5O4S/c34-33(35)24-7-3-2-6-23(24)30-28-32(25(19-38-28)27-17-21-5-1-4-8-26(21)37-27)29-18-20-9-11-22(12-10-20)31-13-15-36-16-14-31/h1-12,17-19H,13-16H2/b29-18?,30-28-
InChIKeyQJQBEICEWWIOET-DNAPFHOSSA-N
MW525.59 g/mol
LogP5.82
Rot. Bonds6

About 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine

4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine (PubChem CID 23879774) has the molecular formula C28H23N5O4S and a molecular weight of 525.59 g/mol. Its IUPAC name is 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine.

Molecular Properties

Compound Name4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
PubChem CID23879774
Molecular FormulaC28H23N5O4S
Molecular Weight525.59 g/mol
Exact Mass525.15
IUPAC Name4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine
SMILESO=[N+]([O-])c1ccccc1/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C28H23N5O4S/c34-33(35)24-7-3-2-6-23(24)30-28-32(25(19-38-28)27-17-21-5-1-4-8-26(21)37-27)29-18-20-9-11-22(12-10-20)31-13-15-36-16-14-31/h1-12,17-19H,13-16H2/b29-18?,30-28-
InChIKeyQJQBEICEWWIOET-DNAPFHOSSA-N
XLogP5.82
TPSA98.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The IUPAC name of 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine (CID 23879774) is 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine.
What is the SMILES notation for 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The canonical SMILES for 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine is O=[N+]([O-])c1ccccc1/N=c1\scc(-c2cc3ccccc3o2)n1N=Cc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
The InChIKey is QJQBEICEWWIOET-DNAPFHOSSA-N. The full InChI is InChI=1S/C28H23N5O4S/c34-33(35)24-7-3-2-6-23(24)30-28-32(25(19-38-28)27-17-21-5-1-4-8-26(21)37-27)29-18-20-9-11-22(12-10-20)31-13-15-36-16-14-31/h1-12,17-19H,13-16H2/b29-18?,30-28-.
What are the key properties of 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine?
4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine has a molecular weight of 525.59 g/mol, XLogP of 5.82, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzofuran-2-yl)-3-[(4-morpholin-4-ylphenyl)methylideneamino]-N-(2-nitrophenyl)-1,3-thiazol-2-imine is sourced from PubChem (CID 23879774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).