4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide

C35H31Br2N5O4S — CID 46855001

IUPAC4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
SMILESCCN(CC)CC1SC(c2ccccc2O)N(NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)C1=O
InChIInChI=1S/C35H31Br2N5O4S/c1-3-40(4-2)20-29-34(46)42(35(47-29)25-12-8-9-13-28(25)43)39-32(44)22-14-16-24(17-15-22)41-31(21-10-6-5-7-11-21)38-30-26(33(41)45)18-23(36)19-27(30)37/h5-19,29,35,43H,3-4,20H2,1-2H3,(H,39,44)
InChIKeyFUJQYCPJLIJDIC-UHFFFAOYSA-N
MW777.54 g/mol
LogP6.91
Rot. Bonds9

About 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide

4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide (PubChem CID 46855001) has the molecular formula C35H31Br2N5O4S and a molecular weight of 777.54 g/mol. Its IUPAC name is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-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-[5-(diethylaminomethyl)-2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
PubChem CID46855001
Molecular FormulaC35H31Br2N5O4S
Molecular Weight777.54 g/mol
Exact Mass775.05
IUPAC Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
SMILESCCN(CC)CC1SC(c2ccccc2O)N(NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)C1=O
InChIInChI=1S/C35H31Br2N5O4S/c1-3-40(4-2)20-29-34(46)42(35(47-29)25-12-8-9-13-28(25)43)39-32(44)22-14-16-24(17-15-22)41-31(21-10-6-5-7-11-21)38-30-26(33(41)45)18-23(36)19-27(30)37/h5-19,29,35,43H,3-4,20H2,1-2H3,(H,39,44)
InChIKeyFUJQYCPJLIJDIC-UHFFFAOYSA-N
XLogP6.91
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.54
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-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-[5-(diethylaminomethyl)-2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide (CID 46855001) is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-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-[5-(diethylaminomethyl)-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-[5-(diethylaminomethyl)-2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide is CCN(CC)CC1SC(c2ccccc2O)N(NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)C1=O.
What is the InChIKey of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is FUJQYCPJLIJDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Br2N5O4S/c1-3-40(4-2)20-29-34(46)42(35(47-29)25-12-8-9-13-28(25)43)39-32(44)22-14-16-24(17-15-22)41-31(21-10-6-5-7-11-21)38-30-26(33(41)45)18-23(36)19-27(30)37/h5-19,29,35,43H,3-4,20H2,1-2H3,(H,39,44).
What are the key properties of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 777.54 g/mol, XLogP of 6.91, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-2-(2-hydroxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 46855001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).