3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid

C31H28N2O6S — CID 98071174

About 3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid

3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 98071174) has the molecular formula C31H28N2O6S and a molecular weight of 556.64 g/mol. Its IUPAC name is 3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 98071174
• Molecular Formula: C31H28N2O6S
• Molecular Weight: 556.64 g/mol
• Exact Mass: 556.17
• IUPAC Name: 3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C31H28N2O6S/c1-5-38-30(37)26-18(4)32-31-33(27(26)20-11-9-19(10-12-20)17(2)3)28(34)25(40-31)16-23-13-14-24(39-23)21-7-6-8-22(15-21)29(35)36/h6-17,27H,5H2,1-4H3,(H,35,36)/b25-16-/t27-/m1/s1
• InChIKey: AWPXGDJVQHZKRJ-ZGOFBEGVSA-N
• XLogP: 4.88
• TPSA: 111.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.64
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 98071174) is 3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1.

What is the InChIKey of 3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is AWPXGDJVQHZKRJ-ZGOFBEGVSA-N. The full InChI is InChI=1S/C31H28N2O6S/c1-5-38-30(37)26-18(4)32-31-33(27(26)20-11-9-19(10-12-20)17(2)3)28(34)25(40-31)16-23-13-14-24(39-23)21-7-6-8-22(15-21)29(35)36/h6-17,27H,5H2,1-4H3,(H,35,36)/b25-16-/t27-/m1/s1.

What are the key properties of 3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 556.64 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 98071174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).