methyl 2-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H22BrN3O5S2 — CID 23766146

About methyl 2-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl 2-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23766146) has the molecular formula C29H22BrN3O5S2 and a molecular weight of 636.55 g/mol. Its IUPAC name is methyl 2-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23766146
• Molecular Formula: C29H22BrN3O5S2
• Molecular Weight: 636.55 g/mol
• Exact Mass: 635.02
• IUPAC Name: methyl 2-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2sc(=Cc3cc(OC)c(OCc4ccccc4C#N)cc3Br)c(=O)n2C1c1cccs1
• InChI: InChI=1S/C29H22BrN3O5S2/c1-16-25(28(35)37-3)26(23-9-6-10-39-23)33-27(34)24(40-29(33)32-16)12-19-11-21(36-2)22(13-20(19)30)38-15-18-8-5-4-7-17(18)14-31/h4-13,26H,15H2,1-3H3
• InChIKey: OESLQYQSPZTKCG-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 102.91 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.55
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 2-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23766146) is methyl 2-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl 2-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl 2-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3cc(OC)c(OCc4ccccc4C#N)cc3Br)c(=O)n2C1c1cccs1.

What is the InChIKey of methyl 2-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is OESLQYQSPZTKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrN3O5S2/c1-16-25(28(35)37-3)26(23-9-6-10-39-23)33-27(34)24(40-29(33)32-16)12-19-11-21(36-2)22(13-20(19)30)38-15-18-8-5-4-7-17(18)14-31/h4-13,26H,15H2,1-3H3.

What are the key properties of methyl 2-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl 2-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 636.55 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-bromo-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23766146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).