N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine

C25H20IN5OS — CID 126842762

IUPACN-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine
SMILESCOc1ccc(/C=N/N2C(c3ccccc3)=Nc3ccc(I)cc3C2Nc2nccs2)cc1
InChIInChI=1S/C25H20IN5OS/c1-32-20-10-7-17(8-11-20)16-28-31-23(18-5-3-2-4-6-18)29-22-12-9-19(26)15-21(22)24(31)30-25-27-13-14-33-25/h2-16,24H,1H3,(H,27,30)/b28-16+
InChIKeyHBPARCRWGYGRDI-LQKURTRISA-N
MW565.44 g/mol
LogP6.30
Rot. Bonds6

About N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine

N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine (PubChem CID 126842762) has the molecular formula C25H20IN5OS and a molecular weight of 565.44 g/mol. Its IUPAC name is N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine
PubChem CID126842762
Molecular FormulaC25H20IN5OS
Molecular Weight565.44 g/mol
Exact Mass565.04
IUPAC NameN-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine
SMILESCOc1ccc(/C=N/N2C(c3ccccc3)=Nc3ccc(I)cc3C2Nc2nccs2)cc1
InChIInChI=1S/C25H20IN5OS/c1-32-20-10-7-17(8-11-20)16-28-31-23(18-5-3-2-4-6-18)29-22-12-9-19(26)15-21(22)24(31)30-25-27-13-14-33-25/h2-16,24H,1H3,(H,27,30)/b28-16+
InChIKeyHBPARCRWGYGRDI-LQKURTRISA-N
XLogP6.30
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.44
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine (CID 126842762) is N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine is COc1ccc(/C=N/N2C(c3ccccc3)=Nc3ccc(I)cc3C2Nc2nccs2)cc1.
What is the InChIKey of N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is HBPARCRWGYGRDI-LQKURTRISA-N. The full InChI is InChI=1S/C25H20IN5OS/c1-32-20-10-7-17(8-11-20)16-28-31-23(18-5-3-2-4-6-18)29-22-12-9-19(26)15-21(22)24(31)30-25-27-13-14-33-25/h2-16,24H,1H3,(H,27,30)/b28-16+.
What are the key properties of N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine?
N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 565.44 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 126842762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).