(2E,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

C28H29BrClN3O4S — CID 126105480

About (2E,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide

(2E,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 126105480) has the molecular formula C28H29BrClN3O4S and a molecular weight of 618.98 g/mol. Its IUPAC name is (2E,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (2E,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• PubChem CID: 126105480
• Molecular Formula: C28H29BrClN3O4S
• Molecular Weight: 618.98 g/mol
• Exact Mass: 617.08
• IUPAC Name: (2E,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
• SMILES: CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC
• InChI: InChI=1S/C28H29BrClN3O4S/c1-6-32(7-2)27(35)23-16(4)31-28-33(24(23)18-9-11-19(30)12-10-18)26(34)22(38-28)15-17-13-20(29)25(37-8-3)21(14-17)36-5/h9-15,24H,6-8H2,1-5H3/b22-15+/t24-/m1/s1
• InChIKey: QOTOIQUZSKNRMU-WLGHQHAYSA-N
• XLogP: 4.93
• TPSA: 73.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.98
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2E,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The IUPAC name of (2E,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide (CID 126105480) is (2E,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (2E,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The canonical SMILES for (2E,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is CCOc1c(Br)cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)N(CC)CC)=C(C)N=3)cc1OC.

What is the InChIKey of (2E,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

The InChIKey is QOTOIQUZSKNRMU-WLGHQHAYSA-N. The full InChI is InChI=1S/C28H29BrClN3O4S/c1-6-32(7-2)27(35)23-16(4)31-28-33(24(23)18-9-11-19(30)12-10-18)26(34)22(38-28)15-17-13-20(29)25(37-8-3)21(14-17)36-5/h9-15,24H,6-8H2,1-5H3/b22-15+/t24-/m1/s1.

What are the key properties of (2E,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide?

(2E,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 618.98 g/mol, XLogP of 4.93, 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-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-N,N-diethyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 126105480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).