N-[3-[(E)-(3-nitrophenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine

C24H18N6O2S — CID 126842756

IUPACN-[3-[(E)-(3-nitrophenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cccc(/C=N/N2C(c3ccccc3)=Nc3ccccc3C2Nc2nccs2)c1
InChIInChI=1S/C24H18N6O2S/c31-30(32)19-10-6-7-17(15-19)16-26-29-22(18-8-2-1-3-9-18)27-21-12-5-4-11-20(21)23(29)28-24-25-13-14-33-24/h1-16,23H,(H,25,28)/b26-16+
InChIKeyUKDYAWHJWKZVGF-WGOQTCKBSA-N
MW454.52 g/mol
LogP5.59
Rot. Bonds6

About N-[3-[(E)-(3-nitrophenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine

N-[3-[(E)-(3-nitrophenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine (PubChem CID 126842756) has the molecular formula C24H18N6O2S and a molecular weight of 454.52 g/mol. Its IUPAC name is N-[3-[(E)-(3-nitrophenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[3-[(E)-(3-nitrophenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine
PubChem CID126842756
Molecular FormulaC24H18N6O2S
Molecular Weight454.52 g/mol
Exact Mass454.12
IUPAC NameN-[3-[(E)-(3-nitrophenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cccc(/C=N/N2C(c3ccccc3)=Nc3ccccc3C2Nc2nccs2)c1
InChIInChI=1S/C24H18N6O2S/c31-30(32)19-10-6-7-17(15-19)16-26-29-22(18-8-2-1-3-9-18)27-21-12-5-4-11-20(21)23(29)28-24-25-13-14-33-24/h1-16,23H,(H,25,28)/b26-16+
InChIKeyUKDYAWHJWKZVGF-WGOQTCKBSA-N
XLogP5.59
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.52
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-[3-[(E)-(3-nitrophenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-[3-[(E)-(3-nitrophenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine (CID 126842756) is N-[3-[(E)-(3-nitrophenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[3-[(E)-(3-nitrophenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[3-[(E)-(3-nitrophenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine is O=[N+]([O-])c1cccc(/C=N/N2C(c3ccccc3)=Nc3ccccc3C2Nc2nccs2)c1.
What is the InChIKey of N-[3-[(E)-(3-nitrophenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is UKDYAWHJWKZVGF-WGOQTCKBSA-N. The full InChI is InChI=1S/C24H18N6O2S/c31-30(32)19-10-6-7-17(15-19)16-26-29-22(18-8-2-1-3-9-18)27-21-12-5-4-11-20(21)23(29)28-24-25-13-14-33-24/h1-16,23H,(H,25,28)/b26-16+.
What are the key properties of N-[3-[(E)-(3-nitrophenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine?
N-[3-[(E)-(3-nitrophenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 454.52 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-(3-nitrophenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 126842756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).