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

C20H18N6O2S — CID 85406578

IUPAC3-[[5-[(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
SMILESCOc1ccc(C=Nc2nnc(CNn3c(C)nc4ccccc4c3=O)s2)cc1
InChIInChI=1S/C20H18N6O2S/c1-13-23-17-6-4-3-5-16(17)19(27)26(13)22-12-18-24-25-20(29-18)21-11-14-7-9-15(28-2)10-8-14/h3-11,22H,12H2,1-2H3
InChIKeyJOKDLJFKLZFVHL-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.06
Rot. Bonds6

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

3-[[5-[(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (PubChem CID 85406578) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 3-[[5-[(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[5-[(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
PubChem CID85406578
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name3-[[5-[(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
SMILESCOc1ccc(C=Nc2nnc(CNn3c(C)nc4ccccc4c3=O)s2)cc1
InChIInChI=1S/C20H18N6O2S/c1-13-23-17-6-4-3-5-16(17)19(27)26(13)22-12-18-24-25-20(29-18)21-11-14-7-9-15(28-2)10-8-14/h3-11,22H,12H2,1-2H3
InChIKeyJOKDLJFKLZFVHL-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The IUPAC name of 3-[[5-[(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (CID 85406578) is 3-[[5-[(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[[5-[(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[[5-[(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one is COc1ccc(C=Nc2nnc(CNn3c(C)nc4ccccc4c3=O)s2)cc1.
What is the InChIKey of 3-[[5-[(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The InChIKey is JOKDLJFKLZFVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-13-23-17-6-4-3-5-16(17)19(27)26(13)22-12-18-24-25-20(29-18)21-11-14-7-9-15(28-2)10-8-14/h3-11,22H,12H2,1-2H3.
What are the key properties of 3-[[5-[(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
3-[[5-[(4-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-[(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 85406578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).