3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one

C21H17BrN6O3S2 — CID 11092813

IUPAC3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1NCc1nnc(N2C(=O)CSC2c2ccc(O)cc2)s1
InChIInChI=1S/C21H17BrN6O3S2/c1-11-24-16-7-4-13(22)8-15(16)19(31)28(11)23-9-17-25-26-21(33-17)27-18(30)10-32-20(27)12-2-5-14(29)6-3-12/h2-8,20,23,29H,9-10H2,1H3
InChIKeyVFDCBQODTJVOAJ-UHFFFAOYSA-N
MW545.44 g/mol
LogP3.55
Rot. Bonds5

About 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one

3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 11092813) has the molecular formula C21H17BrN6O3S2 and a molecular weight of 545.44 g/mol. Its IUPAC name is 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one
PubChem CID11092813
Molecular FormulaC21H17BrN6O3S2
Molecular Weight545.44 g/mol
Exact Mass544.00
IUPAC Name3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one
SMILESCc1nc2ccc(Br)cc2c(=O)n1NCc1nnc(N2C(=O)CSC2c2ccc(O)cc2)s1
InChIInChI=1S/C21H17BrN6O3S2/c1-11-24-16-7-4-13(22)8-15(16)19(31)28(11)23-9-17-25-26-21(33-17)27-18(30)10-32-20(27)12-2-5-14(29)6-3-12/h2-8,20,23,29H,9-10H2,1H3
InChIKeyVFDCBQODTJVOAJ-UHFFFAOYSA-N
XLogP3.55
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one (CID 11092813) is 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one is Cc1nc2ccc(Br)cc2c(=O)n1NCc1nnc(N2C(=O)CSC2c2ccc(O)cc2)s1.
What is the InChIKey of 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one?
The InChIKey is VFDCBQODTJVOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN6O3S2/c1-11-24-16-7-4-13(22)8-15(16)19(31)28(11)23-9-17-25-26-21(33-17)27-18(30)10-32-20(27)12-2-5-14(29)6-3-12/h2-8,20,23,29H,9-10H2,1H3.
What are the key properties of 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one?
3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 545.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)amino]methyl]-1,3,4-thiadiazol-2-yl]-2-(4-hydroxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 11092813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).