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

C38H31IN2O8S — CID 126028871

About 3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-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-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126028871) has the molecular formula C38H31IN2O8S and a molecular weight of 802.64 g/mol. Its IUPAC name is 3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-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-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126028871
• Molecular Formula: C38H31IN2O8S
• Molecular Weight: 802.64 g/mol
• Exact Mass: 802.08
• IUPAC Name: 3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)O)c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C38H31IN2O8S/c1-4-48-37(45)31-32(24-10-6-5-7-11-24)40-38-41(33(31)25-13-15-27(46-2)16-14-25)35(42)30(50-38)20-23-18-28(39)34(29(19-23)47-3)49-21-22-9-8-12-26(17-22)36(43)44/h5-20,33H,4,21H2,1-3H3,(H,43,44)/b30-20-/t33-/m0/s1
• InChIKey: MDRSIPMFWPQRCX-JOHYPREOSA-N
• XLogP: 5.83
• TPSA: 125.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.64
LogP ≤ 5	5.83
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-(4-methoxyphenyl)-3-oxo-7-phenyl-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-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (CID 126028871) is 3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-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-(4-methoxyphenyl)-3-oxo-7-phenyl-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-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C(=O)O)c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is MDRSIPMFWPQRCX-JOHYPREOSA-N. The full InChI is InChI=1S/C38H31IN2O8S/c1-4-48-37(45)31-32(24-10-6-5-7-11-24)40-38-41(33(31)25-13-15-27(46-2)16-14-25)35(42)30(50-38)20-23-18-28(39)34(29(19-23)47-3)49-21-22-9-8-12-26(17-22)36(43)44/h5-20,33H,4,21H2,1-3H3,(H,43,44)/b30-20-/t33-/m0/s1.

What are the key properties of 3-[[4-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-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-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 802.64 g/mol, XLogP of 5.83, 11 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-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126028871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).