4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide

C30H20Br2N4O4S — CID 46854852

IUPAC4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)CSC1c1ccccc1O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C30H20Br2N4O4S/c31-19-14-22-26(23(32)15-19)33-27(17-6-2-1-3-7-17)35(29(22)40)20-12-10-18(11-13-20)28(39)34-36-25(38)16-41-30(36)21-8-4-5-9-24(21)37/h1-15,30,37H,16H2,(H,34,39)
InChIKeyRRNRBVAKYRMPFK-UHFFFAOYSA-N
MW692.39 g/mol
LogP6.20
Rot. Bonds5

About 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide

4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide (PubChem CID 46854852) has the molecular formula C30H20Br2N4O4S and a molecular weight of 692.39 g/mol. Its IUPAC name is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
PubChem CID46854852
Molecular FormulaC30H20Br2N4O4S
Molecular Weight692.39 g/mol
Exact Mass689.96
IUPAC Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
SMILESO=C(NN1C(=O)CSC1c1ccccc1O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C30H20Br2N4O4S/c31-19-14-22-26(23(32)15-19)33-27(17-6-2-1-3-7-17)35(29(22)40)20-12-10-18(11-13-20)28(39)34-36-25(38)16-41-30(36)21-8-4-5-9-24(21)37/h1-15,30,37H,16H2,(H,34,39)
InChIKeyRRNRBVAKYRMPFK-UHFFFAOYSA-N
XLogP6.20
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.39
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(4-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
CID 46854705
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
CID 46855001
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135873969
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzamide
CID 46854703
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
CID 46854704
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[4-oxo-2-phenyl-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide
CID 46854853
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide
CID 46854854
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-5-(piperidin-1-ylmethyl)-1,3-thiazolidin-3-yl]benzamide
CID 46854855
N-[(5Z)-5-[(4-dimethylaminophenyl)methylene]-2-(4-hydroxyphenyl)-4-oxo-thiazolidin-3-yl]-4-[4-oxo-2-(p-tolyl)quinazolin-3-yl]benzamide
CID 66561166
N-[(5Z)-2-(4-hydroxyphenyl)-5-[(4-hydroxyphenyl)methylene]-4-oxo-thiazolidin-3-yl]-4-[4-oxo-2-(p-tolyl)quinazolin-3-yl]benzamide
CID 66561252
N-[(5Z)-5-benzylidene-2-(4-hydroxyphenyl)-4-oxo-thiazolidin-3-yl]-4-[4-oxo-2-(p-tolyl)quinazolin-3-yl]benzamide
CID 71597872
N-[(5Z)-5-[(5-bromo-2-hydroxy-phenyl)methylene]-2-(4-hydroxyphenyl)-4-oxo-thiazolidin-3-yl]-4-[4-oxo-2-(p-tolyl)quinazolin-3-yl]benzamide
CID 71598344

Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide (CID 46854852) is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide is O=C(NN1C(=O)CSC1c1ccccc1O)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1.
What is the InChIKey of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is RRNRBVAKYRMPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Br2N4O4S/c31-19-14-22-26(23(32)15-19)33-27(17-6-2-1-3-7-17)35(29(22)40)20-12-10-18(11-13-20)28(39)34-36-25(38)16-41-30(36)21-8-4-5-9-24(21)37/h1-15,30,37H,16H2,(H,34,39).
What are the key properties of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 692.39 g/mol, XLogP of 6.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 46854852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).