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

C20H17BrN6O3S — CID 135405297

IUPAC6-bromo-3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
SMILESCOc1cc(/C=N/c2nnc(CNn3c(C)nc4ccc(Br)cc4c3=O)s2)ccc1O
InChIInChI=1S/C20H17BrN6O3S/c1-11-24-15-5-4-13(21)8-14(15)19(29)27(11)23-10-18-25-26-20(31-18)22-9-12-3-6-16(28)17(7-12)30-2/h3-9,23,28H,10H2,1-2H3/b22-9+
InChIKeyKJIDIDQXLROQPU-LSFURLLWSA-N
MW501.37 g/mol
LogP3.53
Rot. Bonds6

About 6-bromo-3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one

6-bromo-3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (PubChem CID 135405297) has the molecular formula C20H17BrN6O3S and a molecular weight of 501.37 g/mol. Its IUPAC name is 6-bromo-3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
PubChem CID135405297
Molecular FormulaC20H17BrN6O3S
Molecular Weight501.37 g/mol
Exact Mass500.03
IUPAC Name6-bromo-3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
SMILESCOc1cc(/C=N/c2nnc(CNn3c(C)nc4ccc(Br)cc4c3=O)s2)ccc1O
InChIInChI=1S/C20H17BrN6O3S/c1-11-24-15-5-4-13(21)8-14(15)19(29)27(11)23-10-18-25-26-20(31-18)22-9-12-3-6-16(28)17(7-12)30-2/h3-9,23,28H,10H2,1-2H3/b22-9+
InChIKeyKJIDIDQXLROQPU-LSFURLLWSA-N
XLogP3.53
TPSA114.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.37
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 11048259
3-[5-[[(6-Bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one
CID 11813853
6-bromo-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 155565557
6-bromo-3-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 171353608
3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
CID 10916524
6-bromo-3-[[5-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
CID 10917883
6-bromo-3-[[5-[(E)-(3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
CID 10950998
3-[[5-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
CID 11122350
6-bromo-3-[[5-[(E)-(4-hydroxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
CID 135404147
3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
CID 135465707
3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one
CID 135492896
3-[5-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)-methylamino]-2H-1,3,4-thiadiazol-3-yl]-2-(4-hydroxy-3-methoxyphenyl)-1,3-thiazolidin-4-one
CID 90966722

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (CID 135405297) is 6-bromo-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 6-bromo-3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-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)nc4ccc(Br)cc4c3=O)s2)ccc1O.
What is the InChIKey of 6-bromo-3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The InChIKey is KJIDIDQXLROQPU-LSFURLLWSA-N. The full InChI is InChI=1S/C20H17BrN6O3S/c1-11-24-15-5-4-13(21)8-14(15)19(29)27(11)23-10-18-25-26-20(31-18)22-9-12-3-6-16(28)17(7-12)30-2/h3-9,23,28H,10H2,1-2H3/b22-9+.
What are the key properties of 6-bromo-3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
6-bromo-3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one has a molecular weight of 501.37 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 135405297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).