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

C34H32N2O9S — CID 99656406

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

3-[[4-[(E)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (PubChem CID 99656406) has the molecular formula C34H32N2O9S and a molecular weight of 644.70 g/mol. Its IUPAC name is 3-[[4-[(E)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[4-[(E)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 99656406
• Molecular Formula: C34H32N2O9S
• Molecular Weight: 644.70 g/mol
• Exact Mass: 644.18
• IUPAC Name: 3-[[4-[(E)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(C(=O)O)c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C34H32N2O9S/c1-6-44-33(40)29-19(2)35-34-36(30(29)22-11-13-24(41-3)27(17-22)43-5)31(37)28(46-34)16-20-10-12-25(26(15-20)42-4)45-18-21-8-7-9-23(14-21)32(38)39/h7-17,30H,6,18H2,1-5H3,(H,38,39)/b28-16+/t30-/m0/s1
• InChIKey: WUJOCRTVWFKASW-KAEGSSFASA-N
• XLogP: 4.10
• TPSA: 134.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.70
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[(E)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid (CID 99656406) is 3-[[4-[(E)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[4-[(E)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4cccc(C(=O)O)c4)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is WUJOCRTVWFKASW-KAEGSSFASA-N. The full InChI is InChI=1S/C34H32N2O9S/c1-6-44-33(40)29-19(2)35-34-36(30(29)22-11-13-24(41-3)27(17-22)43-5)31(37)28(46-34)16-20-10-12-25(26(15-20)42-4)45-18-21-8-7-9-23(14-21)32(38)39/h7-17,30H,6,18H2,1-5H3,(H,38,39)/b28-16+/t30-/m0/s1.

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

3-[[4-[(E)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 644.70 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(E)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 99656406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).