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

C25H21N5OS — CID 126842757

IUPACN-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine
SMILESCOc1ccc(/C=N/N2C(c3ccccc3)=Nc3ccccc3C2Nc2nccs2)cc1
InChIInChI=1S/C25H21N5OS/c1-31-20-13-11-18(12-14-20)17-27-30-23(19-7-3-2-4-8-19)28-22-10-6-5-9-21(22)24(30)29-25-26-15-16-32-25/h2-17,24H,1H3,(H,26,29)/b27-17+
InChIKeyUYGIMEBSTDXYRS-WPWMEQJKSA-N
MW439.54 g/mol
LogP5.69
Rot. Bonds6

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

N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine (PubChem CID 126842757) has the molecular formula C25H21N5OS and a molecular weight of 439.54 g/mol. Its IUPAC name is N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine
PubChem CID126842757
Molecular FormulaC25H21N5OS
Molecular Weight439.54 g/mol
Exact Mass439.15
IUPAC NameN-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine
SMILESCOc1ccc(/C=N/N2C(c3ccccc3)=Nc3ccccc3C2Nc2nccs2)cc1
InChIInChI=1S/C25H21N5OS/c1-31-20-13-11-18(12-14-20)17-27-30-23(19-7-3-2-4-8-19)28-22-10-6-5-9-21(22)24(30)29-25-26-15-16-32-25/h2-17,24H,1H3,(H,26,29)/b27-17+
InChIKeyUYGIMEBSTDXYRS-WPWMEQJKSA-N
XLogP5.69
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(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-(4-methoxybenzylidene)-N4-(4-methylthiazol-2-yl)-2-phenylquinazoline-3,4-(4H) diamine (8h)
CID 126842772
6-Iodo-N3-(2-methoxybenzylidene)-N4-(4-methylthiazol-2-yl)-2-phenylquinazoline-3,4-(4H) diamine (8j)
CID 126842774
4-[8-Methoxy-4-methyl-3-(1,3-thiazol-2-yl)-4,5-dihydro-2,3-benzodiazepin-1-yl]aniline
CID 22565503
[5-(4-Methoxy-phenyl)-thiazol-2-yl]-phenyl-amine
CID 58923516
N-benzyl-5-(4-methoxyphenyl)-N-phenyl-1,3-thiazol-2-amine
CID 66835520
N-[4-[(3Z)-3-[(Z)-(4-methoxyphenyl)methylidenehydrazinylidene]prop-1-en-2-yl]-2-pyridinyl]-4-methyl-6-(1,3-thiazol-5-yl)pyridin-2-amine
CID 90154951
1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-3-[(4-methoxyphenyl)methyl]thiourea
CID 9231245

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine (CID 126842757) is N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine is COc1ccc(/C=N/N2C(c3ccccc3)=Nc3ccccc3C2Nc2nccs2)cc1.
What is the InChIKey of N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is UYGIMEBSTDXYRS-WPWMEQJKSA-N. The full InChI is InChI=1S/C25H21N5OS/c1-31-20-13-11-18(12-14-20)17-27-30-23(19-7-3-2-4-8-19)28-22-10-6-5-9-21(22)24(30)29-25-26-15-16-32-25/h2-17,24H,1H3,(H,26,29)/b27-17+.
What are the key properties of N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine?
N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 439.54 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-(4-methoxyphenyl)methylideneamino]-2-phenyl-4H-quinazolin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 126842757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).