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

C35H31Br2N5O3S — CID 46854854

IUPAC4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide
SMILESCCN(CC)CC1SC(c2ccccc2)N(NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)C1=O
InChIInChI=1S/C35H31Br2N5O3S/c1-3-40(4-2)21-29-34(45)42(35(46-29)24-13-9-6-10-14-24)39-32(43)23-15-17-26(18-16-23)41-31(22-11-7-5-8-12-22)38-30-27(33(41)44)19-25(36)20-28(30)37/h5-20,29,35H,3-4,21H2,1-2H3,(H,39,43)
InChIKeyKVUNLHHSMXAIAJ-UHFFFAOYSA-N
MW761.54 g/mol
LogP7.21
Rot. Bonds9

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

4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide (PubChem CID 46854854) has the molecular formula C35H31Br2N5O3S and a molecular weight of 761.54 g/mol. Its IUPAC name is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide
PubChem CID46854854
Molecular FormulaC35H31Br2N5O3S
Molecular Weight761.54 g/mol
Exact Mass759.05
IUPAC Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide
SMILESCCN(CC)CC1SC(c2ccccc2)N(NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)C1=O
InChIInChI=1S/C35H31Br2N5O3S/c1-3-40(4-2)21-29-34(45)42(35(46-29)24-13-9-6-10-14-24)39-32(43)23-15-17-26(18-16-23)41-31(22-11-7-5-8-12-22)38-30-27(33(41)44)19-25(36)20-28(30)37/h5-20,29,35H,3-4,21H2,1-2H3,(H,39,43)
InChIKeyKVUNLHHSMXAIAJ-UHFFFAOYSA-N
XLogP7.21
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.54
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)-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-[5-(diethylaminomethyl)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide (CID 46854854) is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-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-[5-(diethylaminomethyl)-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-[5-(diethylaminomethyl)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide is CCN(CC)CC1SC(c2ccccc2)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)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is KVUNLHHSMXAIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Br2N5O3S/c1-3-40(4-2)21-29-34(45)42(35(46-29)24-13-9-6-10-14-24)39-32(43)23-15-17-26(18-16-23)41-31(22-11-7-5-8-12-22)38-30-27(33(41)44)19-25(36)20-28(30)37/h5-20,29,35H,3-4,21H2,1-2H3,(H,39,43).
What are the key properties of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide?
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[5-(diethylaminomethyl)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 761.54 g/mol, XLogP of 7.21, 9 rotatable bonds, 1 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-[5-(diethylaminomethyl)-4-oxo-2-phenyl-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 46854854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).