2-[3-[[(5R)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate

C31H25N2O7S- — CID 7000234

About 2-[3-[[(5R)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate

2-[3-[[(5R)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate (PubChem CID 7000234) has the molecular formula C31H25N2O7S- and a molecular weight of 569.62 g/mol. Its IUPAC name is 2-[3-[[(5R)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: 2-[3-[[(5R)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate
• PubChem CID: 7000234
• Molecular Formula: C31H25N2O7S-
• Molecular Weight: 569.62 g/mol
• Exact Mass: 569.14
• IUPAC Name: 2-[3-[[(5R)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc(OCC(=O)[O-])c3)c(=O)n2[C@@H]1c1cccc(OC)c1
• InChI: InChI=1S/C31H26N2O7S/c1-3-39-30(37)26-27(20-10-5-4-6-11-20)32-31-33(28(26)21-12-8-13-22(17-21)38-2)29(36)24(41-31)16-19-9-7-14-23(15-19)40-18-25(34)35/h4-17,28H,3,18H2,1-2H3,(H,34,35)/p-1/t28-/m1/s1
• InChIKey: YREQMNFPAXIHOT-MUUNZHRXSA-M
• XLogP: 2.07
• TPSA: 119.25 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.62
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[3-[[(5R)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate (CID 7000234) is 2-[3-[[(5R)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for 2-[3-[[(5R)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cccc(OCC(=O)[O-])c3)c(=O)n2[C@@H]1c1cccc(OC)c1.

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

The InChIKey is YREQMNFPAXIHOT-MUUNZHRXSA-M. The full InChI is InChI=1S/C31H26N2O7S/c1-3-39-30(37)26-27(20-10-5-4-6-11-20)32-31-33(28(26)21-12-8-13-22(17-21)38-2)29(36)24(41-31)16-19-9-7-14-23(15-19)40-18-25(34)35/h4-17,28H,3,18H2,1-2H3,(H,34,35)/p-1/t28-/m1/s1.

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

2-[3-[[(5R)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate has a molecular weight of 569.62 g/mol, XLogP of 2.07, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(5R)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 7000234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).