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

C22H21BrN6O4S2 — CID 90966722

IUPAC3-[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
SMILESCOc1cc(C2SCC(=O)N2N2CSC(N(C)n3c(C)nc4ccc(Br)cc4c3=O)=N2)ccc1O
InChIInChI=1S/C22H21BrN6O4S2/c1-12-24-16-6-5-14(23)9-15(16)20(32)28(12)26(2)22-25-27(11-35-22)29-19(31)10-34-21(29)13-4-7-17(30)18(8-13)33-3/h4-9,21,30H,10-11H2,1-3H3
InChIKeyVGKIWAMKDUAEKB-UHFFFAOYSA-N
MW577.49 g/mol
LogP3.22
Rot. Bonds4

About 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

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 (PubChem CID 90966722) has the molecular formula C22H21BrN6O4S2 and a molecular weight of 577.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID90966722
Molecular FormulaC22H21BrN6O4S2
Molecular Weight577.49 g/mol
Exact Mass576.02
IUPAC Name3-[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
SMILESCOc1cc(C2SCC(=O)N2N2CSC(N(C)n3c(C)nc4ccc(Br)cc4c3=O)=N2)ccc1O
InChIInChI=1S/C22H21BrN6O4S2/c1-12-24-16-6-5-14(23)9-15(16)20(32)28(12)26(2)22-25-27(11-35-22)29-19(31)10-34-21(29)13-4-7-17(30)18(8-13)33-3/h4-9,21,30H,10-11H2,1-3H3
InChIKeyVGKIWAMKDUAEKB-UHFFFAOYSA-N
XLogP3.22
TPSA103.50 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.49
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

4(3H)-Quinazolinone, 3-(2-(4-hydroxy-3-methoxyphenyl)-4-oxo-3-thiazolidinyl)-2-phenyl-
CID 63657
(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)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-methylquinazolin-4-one
CID 171353608
6-bromo-3-[[5-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
CID 135405297
3-[(Z)-[1-acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one
CID 135492896
3-(2-(3,4-Dimethoxyphenyl)-4-oxothiazolidin-3-yl)-2-phenylquinazolin-4(3h)-one
CID 13737292
3-[2-(3,4-Dimethoxyphenyl)-4-oxothiazolidin-3-yl]-2-methylquinazolin-4(3H)-one
CID 138454600
3-[[1-Acetyl-5-(4-hydroxy-3-methoxyphenyl)pyrazolidin-3-ylidene]amino]-6-bromo-2-methylquinazolin-4-one
CID 172016603
6-Bromo-3-[[5-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-1,3,4-thiadiazol-2-yl]methylamino]-2-methylquinazolin-4-one
CID 172016633
6-bromo-N-[(3-hydroxy-4-methoxyphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 135960454
6-Bromo-2-(3,4-dimethoxyphenyl)-3-[(4-hydroxyphenyl)methylideneamino]quinazolin-4-one
CID 140079796

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C2SCC(=O)N2N2CSC(N(C)n3c(C)nc4ccc(Br)cc4c3=O)=N2)ccc1O.
What is the InChIKey of 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?
The InChIKey is VGKIWAMKDUAEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN6O4S2/c1-12-24-16-6-5-14(23)9-15(16)20(32)28(12)26(2)22-25-27(11-35-22)29-19(31)10-34-21(29)13-4-7-17(30)18(8-13)33-3/h4-9,21,30H,10-11H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 577.49 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90966722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).