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

C32H34N2O11S — CID 126038099

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

2-[2-ethoxy-4-[(Z)-[(5S)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 126038099) has the molecular formula C32H34N2O11S and a molecular weight of 654.69 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(Z)-[(5S)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(Z)-[(5S)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 126038099
• Molecular Formula: C32H34N2O11S
• Molecular Weight: 654.69 g/mol
• Exact Mass: 654.19
• IUPAC Name: 2-[2-ethoxy-4-[(Z)-[(5S)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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=c2s/c(=C\c3ccc(OCC(=O)O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C32H34N2O11S/c1-6-41-23-13-19(9-11-21(23)44-16-26(35)36)14-25-30(38)34-29(28(31(39)43-8-3)18(4)33-32(34)46-25)20-10-12-22(24(15-20)42-7-2)45-17-27(37)40-5/h9-15,29H,6-8,16-17H2,1-5H3,(H,35,36)/b25-14-/t29-/m0/s1
• InChIKey: HXWQMWBMMBXHLA-GVEDRGFISA-N
• XLogP: 2.61
• TPSA: 161.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 2-[2-ethoxy-4-[(Z)-[(5S)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 126038099) is 2-[2-ethoxy-4-[(Z)-[(5S)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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-ethoxy-4-[(Z)-[(5S)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-ethoxy-4-[(Z)-[(5S)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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=c2s/c(=C\c3ccc(OCC(=O)O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

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

The InChIKey is HXWQMWBMMBXHLA-GVEDRGFISA-N. The full InChI is InChI=1S/C32H34N2O11S/c1-6-41-23-13-19(9-11-21(23)44-16-26(35)36)14-25-30(38)34-29(28(31(39)43-8-3)18(4)33-32(34)46-25)20-10-12-22(24(15-20)42-7-2)45-17-27(37)40-5/h9-15,29H,6-8,16-17H2,1-5H3,(H,35,36)/b25-14-/t29-/m0/s1.

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

2-[2-ethoxy-4-[(Z)-[(5S)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 654.69 g/mol, XLogP of 2.61, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(Z)-[(5S)-6-ethoxycarbonyl-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 126038099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).