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

C35H28N2O8S — CID 21207810

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

3-[5-[(Z)-[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 21207810) has the molecular formula C35H28N2O8S and a molecular weight of 636.68 g/mol. Its IUPAC name is 3-[5-[(Z)-[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[5-[(Z)-[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 21207810
• Molecular Formula: C35H28N2O8S
• Molecular Weight: 636.68 g/mol
• Exact Mass: 636.16
• IUPAC Name: 3-[5-[(Z)-[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C35H28N2O8S/c1-4-44-34(41)29-30(20-9-6-5-7-10-20)36-35-37(31(29)22-13-15-26(42-2)27(18-22)43-3)32(38)28(46-35)19-24-14-16-25(45-24)21-11-8-12-23(17-21)33(39)40/h5-19,31H,4H2,1-3H3,(H,39,40)/b28-19-
• InChIKey: PZMFUYIILIKLNV-USHMODERSA-N
• XLogP: 4.91
• TPSA: 129.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.68
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[5-[(Z)-[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 21207810) is 3-[5-[(Z)-[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 3-[5-[(Z)-[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)c(=O)n2C1c1ccc(OC)c(OC)c1.

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

The InChIKey is PZMFUYIILIKLNV-USHMODERSA-N. The full InChI is InChI=1S/C35H28N2O8S/c1-4-44-34(41)29-30(20-9-6-5-7-10-20)36-35-37(31(29)22-13-15-26(42-2)27(18-22)43-3)32(38)28(46-35)19-24-14-16-25(45-24)21-11-8-12-23(17-21)33(39)40/h5-19,31H,4H2,1-3H3,(H,39,40)/b28-19-.

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

3-[5-[(Z)-[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 636.68 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(Z)-[5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 21207810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).