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

C20H17BrN6O2S — CID 10917883

IUPAC6-bromo-3-[[5-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
SMILESCOc1ccc(/C=N/c2nnc(CNn3c(C)nc4ccc(Br)cc4c3=O)s2)cc1
InChIInChI=1S/C20H17BrN6O2S/c1-12-24-17-8-5-14(21)9-16(17)19(28)27(12)23-11-18-25-26-20(30-18)22-10-13-3-6-15(29-2)7-4-13/h3-10,23H,11H2,1-2H3/b22-10+
InChIKeyBJRRTFVAWIVLIP-LSHDLFTRSA-N
MW485.37 g/mol
LogP3.82
Rot. Bonds6

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

6-bromo-3-[[5-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (PubChem CID 10917883) has the molecular formula C20H17BrN6O2S and a molecular weight of 485.37 g/mol. Its IUPAC name is 6-bromo-3-[[5-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one.

Molecular Properties

Compound Name6-bromo-3-[[5-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
PubChem CID10917883
Molecular FormulaC20H17BrN6O2S
Molecular Weight485.37 g/mol
Exact Mass484.03
IUPAC Name6-bromo-3-[[5-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
SMILESCOc1ccc(/C=N/c2nnc(CNn3c(C)nc4ccc(Br)cc4c3=O)s2)cc1
InChIInChI=1S/C20H17BrN6O2S/c1-12-24-17-8-5-14(21)9-16(17)19(28)27(12)23-11-18-25-26-20(30-18)22-10-13-3-6-15(29-2)7-4-13/h3-10,23H,11H2,1-2H3/b22-10+
InChIKeyBJRRTFVAWIVLIP-LSHDLFTRSA-N
XLogP3.82
TPSA94.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.37
LogP ≤ 53.82
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 6-bromo-3-[[5-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The IUPAC name of 6-bromo-3-[[5-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one (CID 10917883) is 6-bromo-3-[[5-[(E)-(4-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-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The canonical SMILES for 6-bromo-3-[[5-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one is COc1ccc(/C=N/c2nnc(CNn3c(C)nc4ccc(Br)cc4c3=O)s2)cc1.
What is the InChIKey of 6-bromo-3-[[5-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
The InChIKey is BJRRTFVAWIVLIP-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H17BrN6O2S/c1-12-24-17-8-5-14(21)9-16(17)19(28)27(12)23-11-18-25-26-20(30-18)22-10-13-3-6-15(29-2)7-4-13/h3-10,23H,11H2,1-2H3/b22-10+.
What are the key properties of 6-bromo-3-[[5-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one?
6-bromo-3-[[5-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one has a molecular weight of 485.37 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-[[5-[(E)-(4-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one is sourced from PubChem (CID 10917883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).