3-[[4-[[(5S)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoate

C32H27N2O7S- — CID 7000228

About 3-[[4-[[(5S)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoate

3-[[4-[[(5S)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 7000228) has the molecular formula C32H27N2O7S- and a molecular weight of 583.64 g/mol. Its IUPAC name is 3-[[4-[[(5S)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

• Compound Name: 3-[[4-[[(5S)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoate
• PubChem CID: 7000228
• Molecular Formula: C32H27N2O7S-
• Molecular Weight: 583.64 g/mol
• Exact Mass: 583.15
• IUPAC Name: 3-[[4-[[(5S)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4cccc(C(=O)[O-])c4)cc3)c(=O)n2[C@H]1c1ccccc1OC
• InChI: InChI=1S/C32H28N2O7S/c1-4-40-31(38)27-19(2)33-32-34(28(27)24-10-5-6-11-25(24)39-3)29(35)26(42-32)17-20-12-14-23(15-13-20)41-18-21-8-7-9-22(16-21)30(36)37/h5-17,28H,4,18H2,1-3H3,(H,36,37)/p-1/t28-/m0/s1
• InChIKey: VHMFYYJPZVXAKO-NDEPHWFRSA-M
• XLogP: 2.75
• TPSA: 119.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.64
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[[(5S)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoate (CID 7000228) is 3-[[4-[[(5S)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoate.

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

The canonical SMILES for 3-[[4-[[(5S)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OCc4cccc(C(=O)[O-])c4)cc3)c(=O)n2[C@H]1c1ccccc1OC.

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

The InChIKey is VHMFYYJPZVXAKO-NDEPHWFRSA-M. The full InChI is InChI=1S/C32H28N2O7S/c1-4-40-31(38)27-19(2)33-32-34(28(27)24-10-5-6-11-25(24)39-3)29(35)26(42-32)17-20-12-14-23(15-13-20)41-18-21-8-7-9-22(16-21)30(36)37/h5-17,28H,4,18H2,1-3H3,(H,36,37)/p-1/t28-/m0/s1.

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

3-[[4-[[(5S)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 583.64 g/mol, XLogP of 2.75, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[(5S)-6-ethoxycarbonyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 7000228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).