2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid

C31H32N2O9S — CID 4175970

About 2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid

2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid (PubChem CID 4175970) has the molecular formula C31H32N2O9S and a molecular weight of 608.67 g/mol. Its IUPAC name is 2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid
• PubChem CID: 4175970
• Molecular Formula: C31H32N2O9S
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.18
• IUPAC Name: 2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid
• SMILES: C=CCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OCC(=O)O)c(OC)c4)c(=O)n32)cc1OCC
• InChI: InChI=1S/C31H32N2O9S/c1-6-13-41-22-12-10-20(16-24(22)39-7-2)28-27(30(37)40-8-3)18(4)32-31-33(28)29(36)25(43-31)15-19-9-11-21(23(14-19)38-5)42-17-26(34)35/h6,9-12,14-16,28H,1,7-8,13,17H2,2-5H3,(H,34,35)
• InChIKey: ONGGBHJQFLCBGJ-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 134.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid (CID 4175970) is 2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid is C=CCOc1ccc(C2C(C(=O)OCC)=C(C)N=c3sc(=Cc4ccc(OCC(=O)O)c(OC)c4)c(=O)n32)cc1OCC.

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

The InChIKey is ONGGBHJQFLCBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O9S/c1-6-13-41-22-12-10-20(16-24(22)39-7-2)28-27(30(37)40-8-3)18(4)32-31-33(28)29(36)25(43-31)15-19-9-11-21(23(14-19)38-5)42-17-26(34)35/h6,9-12,14-16,28H,1,7-8,13,17H2,2-5H3,(H,34,35).

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

2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 608.67 g/mol, XLogP of 3.23, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[6-ethoxycarbonyl-5-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 4175970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).