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

C30H26N2O7S — CID 98169753

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

2-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 98169753) has the molecular formula C30H26N2O7S and a molecular weight of 558.61 g/mol. Its IUPAC name is 2-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 98169753
• Molecular Formula: C30H26N2O7S
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.15
• IUPAC Name: 2-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-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=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C30H26N2O7S/c1-4-37-19-12-10-18(11-13-19)26-25(29(36)38-5-2)17(3)31-30-32(26)27(33)24(40-30)16-20-14-15-23(39-20)21-8-6-7-9-22(21)28(34)35/h6-16,26H,4-5H2,1-3H3,(H,34,35)/b24-16-/t26-/m0/s1
• InChIKey: NHNQEZOIPQWCHL-SJJVXOANSA-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-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The IUPAC name of 2-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 98169753) is 2-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-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 2-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid?

The canonical SMILES for 2-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-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=c2s/c(=C\c3ccc(-c4ccccc4C(=O)O)o3)c(=O)n2[C@H]1c1ccc(OCC)cc1.

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

The InChIKey is NHNQEZOIPQWCHL-SJJVXOANSA-N. The full InChI is InChI=1S/C30H26N2O7S/c1-4-37-19-12-10-18(11-13-19)26-25(29(36)38-5-2)17(3)31-30-32(26)27(33)24(40-30)16-20-14-15-23(39-20)21-8-6-7-9-22(21)28(34)35/h6-16,26H,4-5H2,1-3H3,(H,34,35)/b24-16-/t26-/m0/s1.

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

2-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-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 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-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-ethoxyphenyl)-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 98169753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).