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

C33H26N2O7S — CID 129443071

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

4-[5-[[(5R)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 129443071) has the molecular formula C33H26N2O7S and a molecular weight of 594.65 g/mol. Its IUPAC name is 4-[5-[[(5R)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[[(5R)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 129443071
• Molecular Formula: C33H26N2O7S
• Molecular Weight: 594.65 g/mol
• Exact Mass: 594.15
• IUPAC Name: 4-[5-[[(5R)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12
• InChI: InChI=1S/C33H26N2O7S/c1-4-41-32(39)27-18(2)34-33-35(29(27)28-23-8-6-5-7-19(23)13-15-25(28)40-3)30(36)26(43-33)17-22-14-16-24(42-22)20-9-11-21(12-10-20)31(37)38/h5-17,29H,4H2,1-3H3,(H,37,38)/t29-/m0/s1
• InChIKey: KUXINJBPXBSCPH-LJAQVGFWSA-N
• XLogP: 4.92
• TPSA: 120.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.65
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[5-[[(5R)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 129443071) is 4-[5-[[(5R)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[[(5R)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(C(=O)O)cc4)o3)c(=O)n2[C@@H]1c1c(OC)ccc2ccccc12.

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

The InChIKey is KUXINJBPXBSCPH-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H26N2O7S/c1-4-41-32(39)27-18(2)34-33-35(29(27)28-23-8-6-5-7-19(23)13-15-25(28)40-3)30(36)26(43-33)17-22-14-16-24(42-22)20-9-11-21(12-10-20)31(37)38/h5-17,29H,4H2,1-3H3,(H,37,38)/t29-/m0/s1.

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

4-[5-[[(5R)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 594.65 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[[(5R)-6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 129443071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).