ethyl (2E)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H25IN2O6S — CID 5290018

About ethyl (2E)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5290018) has the molecular formula C29H25IN2O6S and a molecular weight of 656.50 g/mol. Its IUPAC name is ethyl (2E)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 5290018
• Molecular Formula: C29H25IN2O6S
• Molecular Weight: 656.50 g/mol
• Exact Mass: 656.05
• IUPAC Name: ethyl (2E)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2C1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C29H25IN2O6S/c1-5-38-28(35)23-15(2)31-29-32(25(23)24-18-9-7-6-8-17(18)10-11-20(24)36-3)27(34)22(39-29)14-16-12-19(30)26(33)21(13-16)37-4/h6-14,25,33H,5H2,1-4H3/b22-14+
• InChIKey: GJBUXEXIVQWQOW-HYARGMPZSA-N
• XLogP: 4.28
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.50
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5290018) is ethyl (2E)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(O)c(OC)c3)c(=O)n2C1c1c(OC)ccc2ccccc12.

What is the InChIKey of ethyl (2E)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GJBUXEXIVQWQOW-HYARGMPZSA-N. The full InChI is InChI=1S/C29H25IN2O6S/c1-5-38-28(35)23-15(2)31-29-32(25(23)24-18-9-7-6-8-17(18)10-11-20(24)36-3)27(34)22(39-29)14-16-12-19(30)26(33)21(13-16)37-4/h6-14,25,33H,5H2,1-4H3/b22-14+.

What are the key properties of ethyl (2E)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 656.50 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E)-2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5290018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).