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

C31H26N2O7S — CID 7000233

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

2-[4-[[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 7000233) has the molecular formula C31H26N2O7S and a molecular weight of 570.62 g/mol. Its IUPAC name is 2-[4-[[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 7000233
• Molecular Formula: C31H26N2O7S
• Molecular Weight: 570.62 g/mol
• Exact Mass: 570.15
• IUPAC Name: 2-[4-[[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C31H26N2O7S/c1-3-39-30(37)26-27(20-8-5-4-6-9-20)32-31-33(28(26)21-10-7-11-23(17-21)38-2)29(36)24(41-31)16-19-12-14-22(15-13-19)40-18-25(34)35/h4-17,28H,3,18H2,1-2H3,(H,34,35)/t28-/m0/s1
• InChIKey: PTTZTCUDOYALKP-NDEPHWFRSA-N
• XLogP: 3.41
• TPSA: 116.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.62
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 7000233) is 2-[4-[[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(OCC(=O)O)cc3)c(=O)n2[C@H]1c1cccc(OC)c1.

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

The InChIKey is PTTZTCUDOYALKP-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H26N2O7S/c1-3-39-30(37)26-27(20-8-5-4-6-9-20)32-31-33(28(26)21-10-7-11-23(17-21)38-2)29(36)24(41-31)16-19-12-14-22(15-13-19)40-18-25(34)35/h4-17,28H,3,18H2,1-2H3,(H,34,35)/t28-/m0/s1.

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

2-[4-[[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 570.62 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[(5S)-6-ethoxycarbonyl-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 7000233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).