3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one

C20H18N6O2S — CID 10916524

IUPAC3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
SMILESCOc1cccc(/C=N/c2nnc(CNn3c(C)nc4ccccc4c3=O)s2)c1
InChIInChI=1S/C20H18N6O2S/c1-13-23-17-9-4-3-8-16(17)19(27)26(13)22-12-18-24-25-20(29-18)21-11-14-6-5-7-15(10-14)28-2/h3-11,22H,12H2,1-2H3/b21-11+
InChIKeyOMZGOFMXIJPOGD-SRZZPIQSSA-N
MW406.47 g/mol
LogP3.06
Rot. Bonds6

About 3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one

3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (PubChem CID 10916524) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
PubChem CID10916524
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
SMILESCOc1cccc(/C=N/c2nnc(CNn3c(C)nc4ccccc4c3=O)s2)c1
InChIInChI=1S/C20H18N6O2S/c1-13-23-17-9-4-3-8-16(17)19(27)26(13)22-12-18-24-25-20(29-18)21-11-14-6-5-7-15(10-14)28-2/h3-11,22H,12H2,1-2H3/b21-11+
InChIKeyOMZGOFMXIJPOGD-SRZZPIQSSA-N
XLogP3.06
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 2593639
3-[(3-methoxyanilino)methylamino]-2-methylquinazolin-4-one
CID 11266888
2-(3-methoxyphenyl)-3-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 1049564
3-[(3,5-dimethoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 2643412
2-(4-hydroxy-3-methoxyphenyl)-3-[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-1,3-thiazolidin-4-one
CID 11103068
5-[[[5-[[(2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]amino]methyl]-1,3-diazinane-2,4,6-trione
CID 171345420
3-[(4-methoxyphenyl)methylamino]-2-(3-methylphenyl)quinazolin-4-one
CID 23907241
2-(5-chloro-1-benzofuran-2-yl)-3-[(3-methoxyphenyl)methylideneamino]quinazolin-4-one
CID 126302330
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(3-methoxyphenyl)methylideneamino]acetamide
CID 4508618
3-[(4-bromophenyl)methylamino]-2-(3,5-dimethoxyphenyl)quinazolin-4-one
CID 24990560
2-[2-[(E)-(4-methoxyphenyl)methylidenecarbamothioyl]hydrazinyl]-N-(2-methyl-4-oxoquinazolin-3-yl)acetamide
CID 10993571
2-methyl-3-[(E)-(3-methylphenyl)methylideneamino]quinazolin-4-one
CID 6906270

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The IUPAC name of 3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (CID 10916524) is 3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one is COc1cccc(/C=N/c2nnc(CNn3c(C)nc4ccccc4c3=O)s2)c1.
What is the InChIKey of 3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The InChIKey is OMZGOFMXIJPOGD-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-13-23-17-9-4-3-8-16(17)19(27)26(13)22-12-18-24-25-20(29-18)21-11-14-6-5-7-15(10-14)28-2/h3-11,22H,12H2,1-2H3/b21-11+.
What are the key properties of 3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one has a molecular weight of 406.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 10916524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).