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

C34H31ClN2O9S — CID 124603006

About 3-[[2-chloro-4-[(E)-[(5R)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-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)-[(5R)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 124603006) has the molecular formula C34H31ClN2O9S and a molecular weight of 679.15 g/mol. Its IUPAC name is 3-[[2-chloro-4-[(E)-[(5R)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-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)-[(5R)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 124603006
• Molecular Formula: C34H31ClN2O9S
• Molecular Weight: 679.15 g/mol
• Exact Mass: 678.14
• IUPAC Name: 3-[[2-chloro-4-[(E)-[(5R)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)O)c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC
• InChI: InChI=1S/C34H31ClN2O9S/c1-6-45-33(41)28-18(2)36-34-37(29(28)23-11-10-22(42-3)16-25(23)43-4)31(38)27(47-34)15-20-13-24(35)30(26(14-20)44-5)46-17-19-8-7-9-21(12-19)32(39)40/h7-16,29H,6,17H2,1-5H3,(H,39,40)/b27-15+/t29-/m1/s1
• InChIKey: UAEMXRQPPIPKMK-FHQMNNMHSA-N
• XLogP: 4.75
• TPSA: 134.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.15
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-[(E)-[(5R)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-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)-[(5R)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 124603006) is 3-[[2-chloro-4-[(E)-[(5R)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-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)-[(5R)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-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)-[(5R)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)c(OCc4cccc(C(=O)O)c4)c(OC)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC.

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

The InChIKey is UAEMXRQPPIPKMK-FHQMNNMHSA-N. The full InChI is InChI=1S/C34H31ClN2O9S/c1-6-45-33(41)28-18(2)36-34-37(29(28)23-11-10-22(42-3)16-25(23)43-4)31(38)27(47-34)15-20-13-24(35)30(26(14-20)44-5)46-17-19-8-7-9-21(12-19)32(39)40/h7-16,29H,6,17H2,1-5H3,(H,39,40)/b27-15+/t29-/m1/s1.

What are the key properties of 3-[[2-chloro-4-[(E)-[(5R)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-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)-[(5R)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-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 679.15 g/mol, XLogP of 4.75, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-chloro-4-[(E)-[(5R)-5-(2,4-dimethoxyphenyl)-6-ethoxycarbonyl-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 124603006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).