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

C26H23N5OS — CID 126842769

IUPACN-[3-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1ccccc1/C=N/N1C(c2ccccc2)=Nc2ccccc2C1Nc1nc(C)cs1
InChIInChI=1S/C26H23N5OS/c1-18-17-33-26(28-18)30-25-21-13-7-8-14-22(21)29-24(19-10-4-3-5-11-19)31(25)27-16-20-12-6-9-15-23(20)32-2/h3-17,25H,1-2H3,(H,28,30)/b27-16+
InChIKeyQJJJXQPWVIPJGT-JVWAILMASA-N
MW453.57 g/mol
LogP6.00
Rot. Bonds6

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

N-[3-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 126842769) has the molecular formula C26H23N5OS and a molecular weight of 453.57 g/mol. Its IUPAC name is N-[3-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[3-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine
PubChem CID126842769
Molecular FormulaC26H23N5OS
Molecular Weight453.57 g/mol
Exact Mass453.16
IUPAC NameN-[3-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1ccccc1/C=N/N1C(c2ccccc2)=Nc2ccccc2C1Nc1nc(C)cs1
InChIInChI=1S/C26H23N5OS/c1-18-17-33-26(28-18)30-25-21-13-7-8-14-22(21)29-24(19-10-4-3-5-11-19)31(25)27-16-20-12-6-9-15-23(20)32-2/h3-17,25H,1-2H3,(H,28,30)/b27-16+
InChIKeyQJJJXQPWVIPJGT-JVWAILMASA-N
XLogP6.00
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[3-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine (CID 126842769) is N-[3-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[3-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[3-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine is COc1ccccc1/C=N/N1C(c2ccccc2)=Nc2ccccc2C1Nc1nc(C)cs1.
What is the InChIKey of N-[3-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is QJJJXQPWVIPJGT-JVWAILMASA-N. The full InChI is InChI=1S/C26H23N5OS/c1-18-17-33-26(28-18)30-25-21-13-7-8-14-22(21)29-24(19-10-4-3-5-11-19)31(25)27-16-20-12-6-9-15-23(20)32-2/h3-17,25H,1-2H3,(H,28,30)/b27-16+.
What are the key properties of N-[3-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine?
N-[3-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 453.57 g/mol, XLogP of 6.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-(2-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 126842769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).