3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid

C35H33IN2O8S — CID 126029819

About 3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid

3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126029819) has the molecular formula C35H33IN2O8S and a molecular weight of 768.63 g/mol. Its IUPAC name is 3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126029819
• Molecular Formula: C35H33IN2O8S
• Molecular Weight: 768.63 g/mol
• Exact Mass: 768.10
• IUPAC Name: 3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C\c3cc(I)c(OCc4cccc(C(=O)O)c4)c(OC)c3)c2=O)=N1
• InChI: InChI=1S/C35H33IN2O8S/c1-5-9-26-29(34(42)45-6-2)30(22-11-8-13-24(18-22)43-3)38-32(39)28(47-35(38)37-26)17-21-15-25(36)31(27(16-21)44-4)46-19-20-10-7-12-23(14-20)33(40)41/h7-8,10-18,30H,5-6,9,19H2,1-4H3,(H,40,41)/b28-17-/t30-/m0/s1
• InChIKey: ZFXHDOQZAMECCR-SJXDCSIJSA-N
• XLogP: 5.48
• TPSA: 125.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.63
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (CID 126029819) is 3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is CCCC1=C(C(=O)OCC)[C@H](c2cccc(OC)c2)n2c(s/c(=C\c3cc(I)c(OCc4cccc(C(=O)O)c4)c(OC)c3)c2=O)=N1.

What is the InChIKey of 3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid?

The InChIKey is ZFXHDOQZAMECCR-SJXDCSIJSA-N. The full InChI is InChI=1S/C35H33IN2O8S/c1-5-9-26-29(34(42)45-6-2)30(22-11-8-13-24(18-22)43-3)38-32(39)28(47-35(38)37-26)17-21-15-25(36)31(27(16-21)44-4)46-19-20-10-7-12-23(14-20)33(40)41/h7-8,10-18,30H,5-6,9,19H2,1-4H3,(H,40,41)/b28-17-/t30-/m0/s1.

What are the key properties of 3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid?

3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 768.63 g/mol, XLogP of 5.48, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126029819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).