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

C29H27BrI2N2O5S — CID 21229265

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

ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21229265) has the molecular formula C29H27BrI2N2O5S and a molecular weight of 849.32 g/mol. Its IUPAC name is ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21229265
• Molecular Formula: C29H27BrI2N2O5S
• Molecular Weight: 849.32 g/mol
• Exact Mass: 847.89
• IUPAC Name: ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)C(c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(CCC)N=3)cc1I
• InChI: InChI=1S/C29H27BrI2N2O5S/c1-5-8-21-24(28(36)38-7-3)25(17-9-10-22(37-4)18(30)15-17)34-27(35)23(40-29(34)33-21)14-16-12-19(31)26(20(32)13-16)39-11-6-2/h6,9-10,12-15,25H,2,5,7-8,11H2,1,3-4H3/b23-14-
• InChIKey: OAJDBNNHWCDKGV-UCQKPKSFSA-N
• XLogP: 6.12
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	849.32
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21229265) is ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(I)cc(/C=c2\sc3n(c2=O)C(c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(CCC)N=3)cc1I.

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

The InChIKey is OAJDBNNHWCDKGV-UCQKPKSFSA-N. The full InChI is InChI=1S/C29H27BrI2N2O5S/c1-5-8-21-24(28(36)38-7-3)25(17-9-10-22(37-4)18(30)15-17)34-27(35)23(40-29(34)33-21)14-16-12-19(31)26(20(32)13-16)39-11-6-2/h6,9-10,12-15,25H,2,5,7-8,11H2,1,3-4H3/b23-14-.

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

ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 849.32 g/mol, XLogP of 6.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21229265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).