2-[2-ethoxy-4-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-iodophenoxy]acetic acid

C32H33IN2O11S — CID 126043558

About 2-[2-ethoxy-4-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-iodophenoxy]acetic acid

2-[2-ethoxy-4-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-iodophenoxy]acetic acid (PubChem CID 126043558) has the molecular formula C32H33IN2O11S and a molecular weight of 780.59 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-iodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-iodophenoxy]acetic acid
• PubChem CID: 126043558
• Molecular Formula: C32H33IN2O11S
• Molecular Weight: 780.59 g/mol
• Exact Mass: 780.08
• IUPAC Name: 2-[2-ethoxy-4-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-iodophenoxy]acetic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C32H33IN2O11S/c1-6-42-22-14-19(9-10-21(22)45-16-26(38)41-5)28-27(31(40)44-8-3)17(4)34-32-35(28)30(39)24(47-32)13-18-11-20(33)29(46-15-25(36)37)23(12-18)43-7-2/h9-14,28H,6-8,15-16H2,1-5H3,(H,36,37)/b24-13-/t28-/m1/s1
• InChIKey: XOWSSBGMFFLOPD-UIFFJVJYSA-N
• XLogP: 3.22
• TPSA: 161.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.59
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-iodophenoxy]acetic acid?

The IUPAC name of 2-[2-ethoxy-4-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-iodophenoxy]acetic acid (CID 126043558) is 2-[2-ethoxy-4-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-iodophenoxy]acetic acid.

What is the SMILES notation for 2-[2-ethoxy-4-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-iodophenoxy]acetic acid?

The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-iodophenoxy]acetic acid is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCC(=O)O)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

What is the InChIKey of 2-[2-ethoxy-4-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-iodophenoxy]acetic acid?

The InChIKey is XOWSSBGMFFLOPD-UIFFJVJYSA-N. The full InChI is InChI=1S/C32H33IN2O11S/c1-6-42-22-14-19(9-10-21(22)45-16-26(38)41-5)28-27(31(40)44-8-3)17(4)34-32-35(28)30(39)24(47-32)13-18-11-20(33)29(46-15-25(36)37)23(12-18)43-7-2/h9-14,28H,6-8,15-16H2,1-5H3,(H,36,37)/b24-13-/t28-/m1/s1.

What are the key properties of 2-[2-ethoxy-4-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-iodophenoxy]acetic acid?

2-[2-ethoxy-4-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-iodophenoxy]acetic acid has a molecular weight of 780.59 g/mol, XLogP of 3.22, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(Z)-[(5R)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-iodophenoxy]acetic acid is sourced from PubChem (CID 126043558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).