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

C20H18N6O3S — CID 135465707

IUPAC3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
SMILESCOc1cc(/C=N/c2nnc(CNn3c(C)nc4ccccc4c3=O)s2)ccc1O
InChIInChI=1S/C20H18N6O3S/c1-12-23-15-6-4-3-5-14(15)19(28)26(12)22-11-18-24-25-20(30-18)21-10-13-7-8-16(27)17(9-13)29-2/h3-10,22,27H,11H2,1-2H3/b21-10+
InChIKeyVBSUZRKAEDSMCX-UFFVCSGVSA-N
MW422.47 g/mol
LogP2.76
Rot. Bonds6

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

3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (PubChem CID 135465707) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
PubChem CID135465707
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
SMILESCOc1cc(/C=N/c2nnc(CNn3c(C)nc4ccccc4c3=O)s2)ccc1O
InChIInChI=1S/C20H18N6O3S/c1-12-23-15-6-4-3-5-14(15)19(28)26(12)22-11-18-24-25-20(30-18)21-10-13-7-8-16(27)17(9-13)29-2/h3-10,22,27H,11H2,1-2H3/b21-10+
InChIKeyVBSUZRKAEDSMCX-UFFVCSGVSA-N
XLogP2.76
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The IUPAC name of 3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (CID 135465707) is 3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one.
What is the SMILES notation for 3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The canonical SMILES for 3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one is COc1cc(/C=N/c2nnc(CNn3c(C)nc4ccccc4c3=O)s2)ccc1O.
What is the InChIKey of 3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The InChIKey is VBSUZRKAEDSMCX-UFFVCSGVSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-12-23-15-6-4-3-5-14(15)19(28)26(12)22-11-18-24-25-20(30-18)21-10-13-7-8-16(27)17(9-13)29-2/h3-10,22,27H,11H2,1-2H3/b21-10+.
What are the key properties of 3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one has a molecular weight of 422.47 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 135465707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).