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

C30H20Br2N4O3S — CID 46854703

IUPAC4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzamide
SMILESO=C(NN1C(=O)CSC1c1ccccc1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C30H20Br2N4O3S/c31-21-15-23-26(24(32)16-21)33-27(18-7-3-1-4-8-18)35(29(23)39)22-13-11-19(12-14-22)28(38)34-36-25(37)17-40-30(36)20-9-5-2-6-10-20/h1-16,30H,17H2,(H,34,38)
InChIKeyMSCGZFKNXNFVKZ-UHFFFAOYSA-N
MW676.39 g/mol
LogP6.50
Rot. Bonds5

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

4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzamide (PubChem CID 46854703) has the molecular formula C30H20Br2N4O3S and a molecular weight of 676.39 g/mol. Its IUPAC name is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzamide.

Molecular Properties

Compound Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzamide
PubChem CID46854703
Molecular FormulaC30H20Br2N4O3S
Molecular Weight676.39 g/mol
Exact Mass673.96
IUPAC Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzamide
SMILESO=C(NN1C(=O)CSC1c1ccccc1)c1ccc(-n2c(-c3ccccc3)nc3c(Br)cc(Br)cc3c2=O)cc1
InChIInChI=1S/C30H20Br2N4O3S/c31-21-15-23-26(24(32)16-21)33-27(18-7-3-1-4-8-18)35(29(23)39)22-13-11-19(12-14-22)28(38)34-36-25(37)17-40-30(36)20-9-5-2-6-10-20/h1-16,30H,17H2,(H,34,38)
InChIKeyMSCGZFKNXNFVKZ-UHFFFAOYSA-N
XLogP6.50
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.39
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzamide?
The IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzamide (CID 46854703) is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzamide.
What is the SMILES notation for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzamide?
The canonical SMILES for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzamide is O=C(NN1C(=O)CSC1c1ccccc1)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-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzamide?
The InChIKey is MSCGZFKNXNFVKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Br2N4O3S/c31-21-15-23-26(24(32)16-21)33-27(18-7-3-1-4-8-18)35(29(23)39)22-13-11-19(12-14-22)28(38)34-36-25(37)17-40-30(36)20-9-5-2-6-10-20/h1-16,30H,17H2,(H,34,38).
What are the key properties of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzamide?
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzamide has a molecular weight of 676.39 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-(4-oxo-2-phenyl-1,3-thiazolidin-3-yl)benzamide is sourced from PubChem (CID 46854703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).