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

C31H26N2O9S — CID 126014899

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

5-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 126014899) has the molecular formula C31H26N2O9S and a molecular weight of 602.62 g/mol. Its IUPAC name is 5-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 126014899
• Molecular Formula: C31H26N2O9S
• Molecular Weight: 602.62 g/mol
• Exact Mass: 602.14
• IUPAC Name: 5-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C31H26N2O9S/c1-4-40-21-8-6-17(7-9-21)26-25(30(39)41-5-2)16(3)32-31-33(26)27(34)24(43-31)15-22-10-11-23(42-22)18-12-19(28(35)36)14-20(13-18)29(37)38/h6-15,26H,4-5H2,1-3H3,(H,35,36)(H,37,38)/b24-15-/t26-/m1/s1
• InChIKey: VOXLYWLESOSEAI-LMSRTUJASA-N
• XLogP: 3.85
• TPSA: 157.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.62
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 5-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid (CID 126014899) is 5-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid.

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

The canonical SMILES for 5-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(OCC)cc1.

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

The InChIKey is VOXLYWLESOSEAI-LMSRTUJASA-N. The full InChI is InChI=1S/C31H26N2O9S/c1-4-40-21-8-6-17(7-9-21)26-25(30(39)41-5-2)16(3)32-31-33(26)27(34)24(43-31)15-22-10-11-23(42-22)18-12-19(28(35)36)14-20(13-18)29(37)38/h6-15,26H,4-5H2,1-3H3,(H,35,36)(H,37,38)/b24-15-/t26-/m1/s1.

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

5-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 602.62 g/mol, XLogP of 3.85, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 126014899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).