3-[[2-iodo-6-methoxy-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid

C34H31IN2O8S — CID 126025972

About 3-[[2-iodo-6-methoxy-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid

3-[[2-iodo-6-methoxy-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (PubChem CID 126025972) has the molecular formula C34H31IN2O8S and a molecular weight of 754.60 g/mol. Its IUPAC name is 3-[[2-iodo-6-methoxy-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-iodo-6-methoxy-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126025972
• Molecular Formula: C34H31IN2O8S
• Molecular Weight: 754.60 g/mol
• Exact Mass: 754.08
• IUPAC Name: 3-[[2-iodo-6-methoxy-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid
• SMILES: COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(I)c(OCc5cccc(C(=O)O)c5)c(OC)c4)c(=O)n32)c1
• InChI: InChI=1S/C34H31IN2O8S/c1-18(2)45-33(41)28-19(3)36-34-37(29(28)22-9-7-11-24(16-22)42-4)31(38)27(46-34)15-21-13-25(35)30(26(14-21)43-5)44-17-20-8-6-10-23(12-20)32(39)40/h6-16,18,29H,17H2,1-5H3,(H,39,40)/b27-15+/t29-/m0/s1
• InChIKey: RRZGBWWDQFRHLE-IPAKXIGBSA-N
• XLogP: 5.09
• TPSA: 125.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.60
LogP ≤ 5	5.09
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-[[2-iodo-6-methoxy-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 3-[[2-iodo-6-methoxy-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid (CID 126025972) is 3-[[2-iodo-6-methoxy-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 3-[[2-iodo-6-methoxy-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 3-[[2-iodo-6-methoxy-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is COc1cccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(I)c(OCc5cccc(C(=O)O)c5)c(OC)c4)c(=O)n32)c1.

What is the InChIKey of 3-[[2-iodo-6-methoxy-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

The InChIKey is RRZGBWWDQFRHLE-IPAKXIGBSA-N. The full InChI is InChI=1S/C34H31IN2O8S/c1-18(2)45-33(41)28-19(3)36-34-37(29(28)22-9-7-11-24(16-22)42-4)31(38)27(46-34)15-21-13-25(35)30(26(14-21)43-5)44-17-20-8-6-10-23(12-20)32(39)40/h6-16,18,29H,17H2,1-5H3,(H,39,40)/b27-15+/t29-/m0/s1.

What are the key properties of 3-[[2-iodo-6-methoxy-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid?

3-[[2-iodo-6-methoxy-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 754.60 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-iodo-6-methoxy-4-[(E)-[(5S)-5-(3-methoxyphenyl)-7-methyl-3-oxo-6-propan-2-yloxycarbonyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126025972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).