2-[4-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid

C29H28BrIN2O9S — CID 126088734

About 2-[4-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid

2-[4-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 126088734) has the molecular formula C29H28BrIN2O9S and a molecular weight of 787.42 g/mol. Its IUPAC name is 2-[4-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
• PubChem CID: 126088734
• Molecular Formula: C29H28BrIN2O9S
• Molecular Weight: 787.42 g/mol
• Exact Mass: 785.97
• IUPAC Name: 2-[4-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br
• InChI: InChI=1S/C29H28BrIN2O9S/c1-6-40-20-12-17(30)16(11-19(20)38-4)25-24(28(37)41-7-2)14(3)32-29-33(25)27(36)22(43-29)10-15-8-18(31)26(21(9-15)39-5)42-13-23(34)35/h8-12,25H,6-7,13H2,1-5H3,(H,34,35)/b22-10+/t25-/m0/s1
• InChIKey: SITQVTPEJZOCCK-OIRMCGNTSA-N
• XLogP: 4.04
• TPSA: 134.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.42
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[4-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 126088734) is 2-[4-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[4-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)c(OCC)cc1Br.

What is the InChIKey of 2-[4-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

The InChIKey is SITQVTPEJZOCCK-OIRMCGNTSA-N. The full InChI is InChI=1S/C29H28BrIN2O9S/c1-6-40-20-12-17(30)16(11-19(20)38-4)25-24(28(37)41-7-2)14(3)32-29-33(25)27(36)22(43-29)10-15-8-18(31)26(21(9-15)39-5)42-13-23(34)35/h8-12,25H,6-7,13H2,1-5H3,(H,34,35)/b22-10+/t25-/m0/s1.

What are the key properties of 2-[4-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?

2-[4-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 787.42 g/mol, XLogP of 4.04, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[(5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 126088734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).