(2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C32H24BrN3O4S — CID 21208274

About (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 21208274) has the molecular formula C32H24BrN3O4S and a molecular weight of 626.53 g/mol. Its IUPAC name is (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 21208274
• Molecular Formula: C32H24BrN3O4S
• Molecular Weight: 626.53 g/mol
• Exact Mass: 625.07
• IUPAC Name: (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: COc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(-c5cccc(Br)c5)o4)c(=O)n32)c1
• InChI: InChI=1S/C32H24BrN3O4S/c1-19-28(30(37)35-23-11-4-3-5-12-23)29(21-9-7-13-24(17-21)39-2)36-31(38)27(41-32(36)34-19)18-25-14-15-26(40-25)20-8-6-10-22(33)16-20/h3-18,29H,1-2H3,(H,35,37)/b27-18-
• InChIKey: RLHYHWBIQPYGPD-IMRQLAEWSA-N
• XLogP: 5.91
• TPSA: 85.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.53
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 21208274) is (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is COc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(-c5cccc(Br)c5)o4)c(=O)n32)c1.

What is the InChIKey of (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is RLHYHWBIQPYGPD-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H24BrN3O4S/c1-19-28(30(37)35-23-11-4-3-5-12-23)29(21-9-7-13-24(17-21)39-2)36-31(38)27(41-32(36)34-19)18-25-14-15-26(40-25)20-8-6-10-22(33)16-20/h3-18,29H,1-2H3,(H,35,37)/b27-18-.

What are the key properties of (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 626.53 g/mol, XLogP of 5.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 21208274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).