2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid

C33H32IN3O7S — CID 126112113

About 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-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)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 126112113) has the molecular formula C33H32IN3O7S and a molecular weight of 741.60 g/mol. Its IUPAC name is 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-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)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
• PubChem CID: 126112113
• Molecular Formula: C33H32IN3O7S
• Molecular Weight: 741.60 g/mol
• Exact Mass: 741.10
• IUPAC Name: 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C33H32IN3O7S/c1-6-36(7-2)32(41)27-18(3)35-33-37(29(27)28-21-11-9-8-10-20(21)12-13-23(28)42-4)31(40)25(45-33)16-19-14-22(34)30(24(15-19)43-5)44-17-26(38)39/h8-16,29H,6-7,17H2,1-5H3,(H,38,39)/b25-16+/t29-/m0/s1
• InChIKey: OQDLTQIDPFRQPB-WLBMKMHBSA-N
• XLogP: 4.34
• TPSA: 119.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.60
LogP ≤ 5	4.34
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 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-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)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 126112113) is 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-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)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-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)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(I)c(OCC(=O)O)c(OC)c3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is OQDLTQIDPFRQPB-WLBMKMHBSA-N. The full InChI is InChI=1S/C33H32IN3O7S/c1-6-36(7-2)32(41)27-18(3)35-33-37(29(27)28-21-11-9-8-10-20(21)12-13-23(28)42-4)31(40)25(45-33)16-19-14-22(34)30(24(15-19)43-5)44-17-26(38)39/h8-16,29H,6-7,17H2,1-5H3,(H,38,39)/b25-16+/t29-/m0/s1.

What are the key properties of 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-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)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-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 741.60 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[(5R)-6-(diethylcarbamoyl)-5-(2-methoxynaphthalen-1-yl)-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 126112113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).