2-[5-[(E)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid

C30H26N2O7S — CID 126171257

About 2-[5-[(E)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid

2-[5-[(E)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 126171257) has the molecular formula C30H26N2O7S and a molecular weight of 558.61 g/mol. Its IUPAC name is 2-[5-[(E)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(E)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 126171257
• Molecular Formula: C30H26N2O7S
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.15
• IUPAC Name: 2-[5-[(E)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n21
• InChI: InChI=1S/C30H26N2O7S/c1-4-15-38-22-12-8-7-11-21(22)26-25(29(36)37-3)17(2)31-30-32(26)27(33)24(40-30)16-18-13-14-23(39-18)19-9-5-6-10-20(19)28(34)35/h5-14,16,26H,4,15H2,1-3H3,(H,34,35)/b24-16+/t26-/m1/s1
• InChIKey: QLAGBNCLUINJQH-OCEWKHMESA-N
• XLogP: 4.16
• TPSA: 120.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-[5-[(E)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 126171257) is 2-[5-[(E)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

What is the SMILES notation for 2-[5-[(E)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-[5-[(E)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is CCCOc1ccccc1[C@@H]1C(C(=O)OC)=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n21.

What is the InChIKey of 2-[5-[(E)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The InChIKey is QLAGBNCLUINJQH-OCEWKHMESA-N. The full InChI is InChI=1S/C30H26N2O7S/c1-4-15-38-22-12-8-7-11-21(22)26-25(29(36)37-3)17(2)31-30-32(26)27(33)24(40-30)16-18-13-14-23(39-18)19-9-5-6-10-20(19)28(34)35/h5-14,16,26H,4,15H2,1-3H3,(H,34,35)/b24-16+/t26-/m1/s1.

What are the key properties of 2-[5-[(E)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

2-[5-[(E)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 558.61 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(E)-[(5R)-6-methoxycarbonyl-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 126171257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).