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

C26H22IN5OS — CID 126842772

IUPACN-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1ccc(/C=N/N2C(c3ccccc3)=Nc3ccc(I)cc3C2Nc2nc(C)cs2)cc1
InChIInChI=1S/C26H22IN5OS/c1-17-16-34-26(29-17)31-25-22-14-20(27)10-13-23(22)30-24(19-6-4-3-5-7-19)32(25)28-15-18-8-11-21(33-2)12-9-18/h3-16,25H,1-2H3,(H,29,31)/b28-15+
InChIKeyUISYAKPIZULNOL-RWPZCVJISA-N
MW579.47 g/mol
LogP6.60
Rot. Bonds6

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

N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine (PubChem CID 126842772) has the molecular formula C26H22IN5OS and a molecular weight of 579.47 g/mol. Its IUPAC name is N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine
PubChem CID126842772
Molecular FormulaC26H22IN5OS
Molecular Weight579.47 g/mol
Exact Mass579.06
IUPAC NameN-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine
SMILESCOc1ccc(/C=N/N2C(c3ccccc3)=Nc3ccc(I)cc3C2Nc2nc(C)cs2)cc1
InChIInChI=1S/C26H22IN5OS/c1-17-16-34-26(29-17)31-25-22-14-20(27)10-13-23(22)30-24(19-6-4-3-5-7-19)32(25)28-15-18-8-11-21(33-2)12-9-18/h3-16,25H,1-2H3,(H,29,31)/b28-15+
InChIKeyUISYAKPIZULNOL-RWPZCVJISA-N
XLogP6.60
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.47
LogP ≤ 56.60
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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Related Compounds

6-Iodo-N3-(4-methoxybenzylidene)-2-phenyl-N4-(thiazol-2-yl)-quinazoline-3,4(4H)-diamine (7h)
CID 126842762
N3-(4-Methoxybenzylidene)-2-phenyl-N4-(thiazol-2-yl)-quinazoline-3,4-(4H)-diamine (7c)
CID 126842757
N3-(2-Methoxybenzylidene)-2-phenyl-N4-(thiazol-2-yl)-quinazoline-3,4-(4H)-diamine (7e)
CID 126842759
6-Iodo-N3-(2-methoxybenzylidene)-2-phenyl-N4-(thiazol-2-yl)-quinazoline-3,4-(4H)-diamine (7j)
CID 126842764
N3-(4-methoxybenzylidene)-N4-(4-methylthiazol-2-yl)-2-phenylquinazoline-3,4-(4H)-diamine (8c)
CID 126842767
N3-(2-methoxybenzylidene)-N4-(4-methylthiazol-2-yl)-2-phenylquinazoline-3,4-(4H)-diamine (8e)
CID 126842769
6-Iodo-N3-(2-methoxybenzylidene)-N4-(4-methylthiazol-2-yl)-2-phenylquinazoline-3,4-(4H) diamine (8j)
CID 126842774
N-(4-methoxybenzyl)-2-(2-((2-thioxo-1,2-dihydroquinazolin-4-yl)amino)thiazol-4-yl)acetamide
CID 4121748
N-[(E)-[4-(benzylideneamino)-1,5-dimethyl-2-phenylpyrazol-3-ylidene]amino]-4-(3-methoxyphenyl)-1,3-thiazol-2-amine
CID 171350188
[4-(4-Methoxyphenyl)-3-benzyl(1,3-thiazol-2-yl)]phenylamine
CID 1537395
N-[(2-aminophenyl)methyl]-4-(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 21928558
4-[4-(diethylamino)phenyl]-N-[(4-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 58910609

Frequently Asked Questions

What is the IUPAC name of N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine (CID 126842772) is N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-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]-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine is COc1ccc(/C=N/N2C(c3ccccc3)=Nc3ccc(I)cc3C2Nc2nc(C)cs2)cc1.
What is the InChIKey of N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine?
The InChIKey is UISYAKPIZULNOL-RWPZCVJISA-N. The full InChI is InChI=1S/C26H22IN5OS/c1-17-16-34-26(29-17)31-25-22-14-20(27)10-13-23(22)30-24(19-6-4-3-5-7-19)32(25)28-15-18-8-11-21(33-2)12-9-18/h3-16,25H,1-2H3,(H,29,31)/b28-15+.
What are the key properties of N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine?
N-[6-iodo-3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-4-methyl-1,3-thiazol-2-amine has a molecular weight of 579.47 g/mol, XLogP of 6.60, 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]-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 126842772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).