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

C29H24N2O7S — CID 3136567

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

2-[5-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 3136567) has the molecular formula C29H24N2O7S and a molecular weight of 544.59 g/mol. Its IUPAC name is 2-[5-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-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-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 3136567
• Molecular Formula: C29H24N2O7S
• Molecular Weight: 544.59 g/mol
• Exact Mass: 544.13
• IUPAC Name: 2-[5-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-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(-c4ccccc4C(=O)O)o3)c(=O)n2C1c1ccc(OC)cc1
• InChI: InChI=1S/C29H24N2O7S/c1-4-37-28(35)24-16(2)30-29-31(25(24)17-9-11-18(36-3)12-10-17)26(32)23(39-29)15-19-13-14-22(38-19)20-7-5-6-8-21(20)27(33)34/h5-15,25H,4H2,1-3H3,(H,33,34)
• InChIKey: VOUUHYBWLHGXFZ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 120.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.59
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-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-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 3136567) is 2-[5-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-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-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-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-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-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(-c4ccccc4C(=O)O)o3)c(=O)n2C1c1ccc(OC)cc1.

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

The InChIKey is VOUUHYBWLHGXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O7S/c1-4-37-28(35)24-16(2)30-29-31(25(24)17-9-11-18(36-3)12-10-17)26(32)23(39-29)15-19-13-14-22(38-19)20-7-5-6-8-21(20)27(33)34/h5-15,25H,4H2,1-3H3,(H,33,34).

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

2-[5-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-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 544.59 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[6-ethoxycarbonyl-5-(4-methoxyphenyl)-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 3136567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).