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

C35H32ClIN2O8S — CID 126022938

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

3-[[4-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126022938) has the molecular formula C35H32ClIN2O8S and a molecular weight of 803.07 g/mol. Its IUPAC name is 3-[[4-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-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-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126022938
• Molecular Formula: C35H32ClIN2O8S
• Molecular Weight: 803.07 g/mol
• Exact Mass: 802.06
• IUPAC Name: 3-[[4-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-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](c2cc(Cl)ccc2OC)n2c(s/c(=C/c3cc(I)c(OCc4cccc(C(=O)O)c4)c(OC)c3)c2=O)=N1
• InChI: InChI=1S/C35H32ClIN2O8S/c1-5-8-25-29(34(43)46-6-2)30(23-17-22(36)11-12-26(23)44-3)39-32(40)28(48-35(39)38-25)16-20-14-24(37)31(27(15-20)45-4)47-18-19-9-7-10-21(13-19)33(41)42/h7,9-17,30H,5-6,8,18H2,1-4H3,(H,41,42)/b28-16+/t30-/m0/s1
• InChIKey: RNQYEOOVLQBNQH-KAEGSSFASA-N
• XLogP: 6.13
• TPSA: 125.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.07
LogP ≤ 5	6.13
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-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-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-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (CID 126022938) is 3-[[4-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-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-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-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-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-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](c2cc(Cl)ccc2OC)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-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-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 RNQYEOOVLQBNQH-KAEGSSFASA-N. The full InChI is InChI=1S/C35H32ClIN2O8S/c1-5-8-25-29(34(43)46-6-2)30(23-17-22(36)11-12-26(23)44-3)39-32(40)28(48-35(39)38-25)16-20-14-24(37)31(27(15-20)45-4)47-18-19-9-7-10-21(13-19)33(41)42/h7,9-17,30H,5-6,8,18H2,1-4H3,(H,41,42)/b28-16+/t30-/m0/s1.

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

3-[[4-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-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 803.07 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(E)-[(5S)-5-(5-chloro-2-methoxyphenyl)-6-ethoxycarbonyl-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 126022938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).