2-[2,6-dichloro-4-[[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid

C27H24Cl2N2O8S — CID 4094881

About 2-[2,6-dichloro-4-[[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid

2-[2,6-dichloro-4-[[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 4094881) has the molecular formula C27H24Cl2N2O8S and a molecular weight of 607.47 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-[[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2,6-dichloro-4-[[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 4094881
• Molecular Formula: C27H24Cl2N2O8S
• Molecular Weight: 607.47 g/mol
• Exact Mass: 606.06
• IUPAC Name: 2-[2,6-dichloro-4-[[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2C1c1cc(OC)ccc1OC
• InChI: InChI=1S/C27H24Cl2N2O8S/c1-5-38-26(35)22-13(2)30-27-31(23(22)16-11-15(36-3)6-7-19(16)37-4)25(34)20(40-27)10-14-8-17(28)24(18(29)9-14)39-12-21(32)33/h6-11,23H,5,12H2,1-4H3,(H,32,33)
• InChIKey: QZRRGANWCNOZGB-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 125.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.47
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[2,6-dichloro-4-[[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 4094881) is 2-[2,6-dichloro-4-[[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[2,6-dichloro-4-[[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Cl)c(OCC(=O)O)c(Cl)c3)c(=O)n2C1c1cc(OC)ccc1OC.

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

The InChIKey is QZRRGANWCNOZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2N2O8S/c1-5-38-26(35)22-13(2)30-27-31(23(22)16-11-15(36-3)6-7-19(16)37-4)25(34)20(40-27)10-14-8-17(28)24(18(29)9-14)39-12-21(32)33/h6-11,23H,5,12H2,1-4H3,(H,32,33).

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

2-[2,6-dichloro-4-[[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 607.47 g/mol, XLogP of 3.59, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dichloro-4-[[5-(2,5-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 4094881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).