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

C33H25N3O6S — CID 2721551

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

4-[5-[(Z)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 2721551) has the molecular formula C33H25N3O6S and a molecular weight of 591.65 g/mol. Its IUPAC name is 4-[5-[(Z)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[5-[(Z)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 2721551
• Molecular Formula: C33H25N3O6S
• Molecular Weight: 591.65 g/mol
• Exact Mass: 591.15
• IUPAC Name: 4-[5-[(Z)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• SMILES: COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C(=O)O)cc5)o4)c(=O)n32)cc1
• InChI: InChI=1S/C33H25N3O6S/c1-19-28(30(37)35-23-6-4-3-5-7-23)29(21-12-14-24(41-2)15-13-21)36-31(38)27(43-33(36)34-19)18-25-16-17-26(42-25)20-8-10-22(11-9-20)32(39)40/h3-18,29H,1-2H3,(H,35,37)(H,39,40)/b27-18-/t29-/m0/s1
• InChIKey: PBCHHQKOLMNRHV-HDFSHUSISA-N
• XLogP: 4.84
• TPSA: 123.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.65
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[5-[(Z)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 2721551) is 4-[5-[(Z)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid.

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

The canonical SMILES for 4-[5-[(Z)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4ccc(-c5ccc(C(=O)O)cc5)o4)c(=O)n32)cc1.

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

The InChIKey is PBCHHQKOLMNRHV-HDFSHUSISA-N. The full InChI is InChI=1S/C33H25N3O6S/c1-19-28(30(37)35-23-6-4-3-5-7-23)29(21-12-14-24(41-2)15-13-21)36-31(38)27(43-33(36)34-19)18-25-16-17-26(42-25)20-8-10-22(11-9-20)32(39)40/h3-18,29H,1-2H3,(H,35,37)(H,39,40)/b27-18-/t29-/m0/s1.

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

4-[5-[(Z)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid has a molecular weight of 591.65 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[(Z)-[(5S)-5-(4-methoxyphenyl)-7-methyl-3-oxo-6-(phenylcarbamoyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 2721551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).