(2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C28H29Br2N3O4S — CID 126097439

About (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126097439) has the molecular formula C28H29Br2N3O4S and a molecular weight of 663.43 g/mol. Its IUPAC name is (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126097439
• Molecular Formula: C28H29Br2N3O4S
• Molecular Weight: 663.43 g/mol
• Exact Mass: 661.02
• IUPAC Name: (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCOc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2
• InChI: InChI=1S/C28H29Br2N3O4S/c1-6-32(7-2)27(35)23-16(4)31-28-33(24(23)19-11-9-10-12-21(19)36-5)26(34)22(38-28)14-17-13-18(29)15-20(30)25(17)37-8-3/h9-15,24H,6-8H2,1-5H3/b22-14+/t24-/m1/s1
• InChIKey: TTXAWGTXXJKMBS-MGSPXPDISA-N
• XLogP: 5.04
• TPSA: 73.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.43
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126097439) is (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCOc1c(Br)cc(Br)cc1/C=c1/sc2n(c1=O)[C@H](c1ccccc1OC)C(C(=O)N(CC)CC)=C(C)N=2.

What is the InChIKey of (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is TTXAWGTXXJKMBS-MGSPXPDISA-N. The full InChI is InChI=1S/C28H29Br2N3O4S/c1-6-32(7-2)27(35)23-16(4)31-28-33(24(23)19-11-9-10-12-21(19)36-5)26(34)22(38-28)14-17-13-18(29)15-20(30)25(17)37-8-3/h9-15,24H,6-8H2,1-5H3/b22-14+/t24-/m1/s1.

What are the key properties of (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 663.43 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126097439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).