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

C31H22Br2N4O4S — CID 46854704

IUPAC4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1ccc(C2SCC(=O)N2NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)cc1
InChIInChI=1S/C31H22Br2N4O4S/c1-41-23-13-9-20(10-14-23)31-37(26(38)17-42-31)35-29(39)19-7-11-22(12-8-19)36-28(18-5-3-2-4-6-18)34-27-24(30(36)40)15-21(32)16-25(27)33/h2-16,31H,17H2,1H3,(H,35,39)
InChIKeyDOQIAZUSUOQMPP-UHFFFAOYSA-N
MW706.42 g/mol
LogP6.51
Rot. Bonds6

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

4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide (PubChem CID 46854704) has the molecular formula C31H22Br2N4O4S and a molecular weight of 706.42 g/mol. Its IUPAC name is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
PubChem CID46854704
Molecular FormulaC31H22Br2N4O4S
Molecular Weight706.42 g/mol
Exact Mass703.97
IUPAC Name4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1ccc(C2SCC(=O)N2NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)cc1
InChIInChI=1S/C31H22Br2N4O4S/c1-41-23-13-9-20(10-14-23)31-37(26(38)17-42-31)35-29(39)19-7-11-22(12-8-19)36-28(18-5-3-2-4-6-18)34-27-24(30(36)40)15-21(32)16-25(27)33/h2-16,31H,17H2,1H3,(H,35,39)
InChIKeyDOQIAZUSUOQMPP-UHFFFAOYSA-N
XLogP6.51
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.42
LogP ≤ 56.51
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-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide (CID 46854704) is 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide is COc1ccc(C2SCC(=O)N2NC(=O)c2ccc(-n3c(-c4ccccc4)nc4c(Br)cc(Br)cc4c3=O)cc2)cc1.
What is the InChIKey of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is DOQIAZUSUOQMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22Br2N4O4S/c1-41-23-13-9-20(10-14-23)31-37(26(38)17-42-31)35-29(39)19-7-11-22(12-8-19)36-28(18-5-3-2-4-6-18)34-27-24(30(36)40)15-21(32)16-25(27)33/h2-16,31H,17H2,1H3,(H,35,39).
What are the key properties of 4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide?
4-(6,8-dibromo-4-oxo-2-phenylquinazolin-3-yl)-N-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 706.42 g/mol, XLogP of 6.51, 6 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-[2-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 46854704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).