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

C35H30N2O7S — CID 17387075

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

4-[5-[(E)-[6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 17387075) has the molecular formula C35H30N2O7S and a molecular weight of 622.70 g/mol. Its IUPAC name is 4-[5-[(E)-[6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(E)-[6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 17387075
• Molecular Formula: C35H30N2O7S
• Molecular Weight: 622.70 g/mol
• Exact Mass: 622.18
• IUPAC Name: 4-[5-[(E)-[6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)n2c(s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c2=O)=N1
• InChI: InChI=1S/C35H30N2O7S/c1-4-8-25-30(34(41)43-5-2)31(29-24-10-7-6-9-20(24)15-17-27(29)42-3)37-32(38)28(45-35(37)36-25)19-23-16-18-26(44-23)21-11-13-22(14-12-21)33(39)40/h6-7,9-19,31H,4-5,8H2,1-3H3,(H,39,40)/b28-19+
• InChIKey: ROIURXMUKPOQNV-TURZUDJPSA-N
• XLogP: 5.70
• TPSA: 120.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.70
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(E)-[6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 17387075) is 4-[5-[(E)-[6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[(E)-[6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is CCCC1=C(C(=O)OCC)C(c2c(OC)ccc3ccccc23)n2c(s/c(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)c2=O)=N1.

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

The InChIKey is ROIURXMUKPOQNV-TURZUDJPSA-N. The full InChI is InChI=1S/C35H30N2O7S/c1-4-8-25-30(34(41)43-5-2)31(29-24-10-7-6-9-20(24)15-17-27(29)42-3)37-32(38)28(45-35(37)36-25)19-23-16-18-26(44-23)21-11-13-22(14-12-21)33(39)40/h6-7,9-19,31H,4-5,8H2,1-3H3,(H,39,40)/b28-19+.

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

4-[5-[(E)-[6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 622.70 g/mol, XLogP of 5.70, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(E)-[6-ethoxycarbonyl-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 17387075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).