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

C30H23ClN2O6S — CID 4056781

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

2-[4-[[5-(4-chlorophenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (PubChem CID 4056781) has the molecular formula C30H23ClN2O6S and a molecular weight of 575.04 g/mol. Its IUPAC name is 2-[4-[[5-(4-chlorophenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[5-(4-chlorophenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid
• PubChem CID: 4056781
• Molecular Formula: C30H23ClN2O6S
• Molecular Weight: 575.04 g/mol
• Exact Mass: 574.10
• IUPAC Name: 2-[4-[[5-(4-chlorophenyl)-6-ethoxycarbonyl-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)n2C1c1ccc(Cl)cc1
• InChI: InChI=1S/C30H23ClN2O6S/c1-2-38-29(37)25-26(19-6-4-3-5-7-19)32-30-33(27(25)20-10-12-21(31)13-11-20)28(36)23(40-30)16-18-8-14-22(15-9-18)39-17-24(34)35/h3-16,27H,2,17H2,1H3,(H,34,35)
• InChIKey: UOQLGGXEUFDIEF-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 107.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.04
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[5-(4-chlorophenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid (CID 4056781) is 2-[4-[[5-(4-chlorophenyl)-6-ethoxycarbonyl-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-[[5-(4-chlorophenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[[5-(4-chlorophenyl)-6-ethoxycarbonyl-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)n2C1c1ccc(Cl)cc1.

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

The InChIKey is UOQLGGXEUFDIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClN2O6S/c1-2-38-29(37)25-26(19-6-4-3-5-7-19)32-30-33(27(25)20-10-12-21(31)13-11-20)28(36)23(40-30)16-18-8-14-22(15-9-18)39-17-24(34)35/h3-16,27H,2,17H2,1H3,(H,34,35).

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

2-[4-[[5-(4-chlorophenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 575.04 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[5-(4-chlorophenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 4056781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).