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

C36H36ClN3O8S — CID 126105442

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

3-[[2-chloro-4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126105442) has the molecular formula C36H36ClN3O8S and a molecular weight of 706.22 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[[2-chloro-4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 126105442
• Molecular Formula: C36H36ClN3O8S
• Molecular Weight: 706.22 g/mol
• Exact Mass: 705.19
• IUPAC Name: 3-[[2-chloro-4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)O)c4)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C36H36ClN3O8S/c1-7-39(8-2)34(42)30-20(3)38-36-40(31(30)25-18-24(45-4)12-13-27(25)46-5)33(41)29(49-36)17-22-15-26(37)32(28(16-22)47-6)48-19-21-10-9-11-23(14-21)35(43)44/h9-18,31H,7-8,19H2,1-6H3,(H,43,44)/b29-17+/t31-/m0/s1
• InChIKey: RZYRNNQEEXTQHT-IVQFASICSA-N
• XLogP: 5.06
• TPSA: 128.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.22
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[[2-chloro-4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126105442) is 3-[[2-chloro-4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 3-[[2-chloro-4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)O)c4)c(OC)c3)c(=O)n2[C@H]1c1cc(OC)ccc1OC.

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

The InChIKey is RZYRNNQEEXTQHT-IVQFASICSA-N. The full InChI is InChI=1S/C36H36ClN3O8S/c1-7-39(8-2)34(42)30-20(3)38-36-40(31(30)25-18-24(45-4)12-13-27(25)46-5)33(41)29(49-36)17-22-15-26(37)32(28(16-22)47-6)48-19-21-10-9-11-23(14-21)35(43)44/h9-18,31H,7-8,19H2,1-6H3,(H,43,44)/b29-17+/t31-/m0/s1.

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

3-[[2-chloro-4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 706.22 g/mol, XLogP of 5.06, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-4-[(E)-[(5S)-6-(diethylcarbamoyl)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126105442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).