ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H27BrN2O5S — CID 21208179

About ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21208179) has the molecular formula C27H27BrN2O5S and a molecular weight of 571.49 g/mol. Its IUPAC name is ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21208179
• Molecular Formula: C27H27BrN2O5S
• Molecular Weight: 571.49 g/mol
• Exact Mass: 570.08
• IUPAC Name: ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2ccccc2OC)n2c(s/c(=C\c3ccc(OC)c(Br)c3)c2=O)=N1
• InChI: InChI=1S/C27H27BrN2O5S/c1-5-9-19-23(26(32)35-6-2)24(17-10-7-8-11-20(17)33-3)30-25(31)22(36-27(30)29-19)15-16-12-13-21(34-4)18(28)14-16/h7-8,10-15,24H,5-6,9H2,1-4H3/b22-15-
• InChIKey: HYYXTBYJQLAXSQ-JCMHNJIXSA-N
• XLogP: 4.36
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.49
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21208179) is ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccccc2OC)n2c(s/c(=C\c3ccc(OC)c(Br)c3)c2=O)=N1.

What is the InChIKey of ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HYYXTBYJQLAXSQ-JCMHNJIXSA-N. The full InChI is InChI=1S/C27H27BrN2O5S/c1-5-9-19-23(26(32)35-6-2)24(17-10-7-8-11-20(17)33-3)30-25(31)22(36-27(30)29-19)15-16-12-13-21(34-4)18(28)14-16/h7-8,10-15,24H,5-6,9H2,1-4H3/b22-15-.

What are the key properties of ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 571.49 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21208179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).