2-chloro-5-[5-[(E)-[(5R)-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

C33H24ClN3O6S — CID 126087633

About 2-chloro-5-[5-[(E)-[(5R)-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

2-chloro-5-[5-[(E)-[(5R)-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 126087633) has the molecular formula C33H24ClN3O6S and a molecular weight of 626.09 g/mol. Its IUPAC name is 2-chloro-5-[5-[(E)-[(5R)-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: 2-chloro-5-[5-[(E)-[(5R)-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: 126087633
• Molecular Formula: C33H24ClN3O6S
• Molecular Weight: 626.09 g/mol
• Exact Mass: 625.11
• IUPAC Name: 2-chloro-5-[5-[(E)-[(5R)-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(Cl)c(C(=O)O)c5)o4)c(=O)n32)cc1
• InChI: InChI=1S/C33H24ClN3O6S/c1-18-28(30(38)36-21-6-4-3-5-7-21)29(19-8-11-22(42-2)12-9-19)37-31(39)27(44-33(37)35-18)17-23-13-15-26(43-23)20-10-14-25(34)24(16-20)32(40)41/h3-17,29H,1-2H3,(H,36,38)(H,40,41)/b27-17+/t29-/m1/s1
• InChIKey: NJNLIWUQGBWYDK-NULZLWRNSA-N
• XLogP: 5.49
• TPSA: 123.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.09
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(E)-[(5R)-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 2-chloro-5-[5-[(E)-[(5R)-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 126087633) is 2-chloro-5-[5-[(E)-[(5R)-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 2-chloro-5-[5-[(E)-[(5R)-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 2-chloro-5-[5-[(E)-[(5R)-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(Cl)c(C(=O)O)c5)o4)c(=O)n32)cc1.

What is the InChIKey of 2-chloro-5-[5-[(E)-[(5R)-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 NJNLIWUQGBWYDK-NULZLWRNSA-N. The full InChI is InChI=1S/C33H24ClN3O6S/c1-18-28(30(38)36-21-6-4-3-5-7-21)29(19-8-11-22(42-2)12-9-19)37-31(39)27(44-33(37)35-18)17-23-13-15-26(43-23)20-10-14-25(34)24(16-20)32(40)41/h3-17,29H,1-2H3,(H,36,38)(H,40,41)/b27-17+/t29-/m1/s1.

What are the key properties of 2-chloro-5-[5-[(E)-[(5R)-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?

2-chloro-5-[5-[(E)-[(5R)-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 626.09 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[(E)-[(5R)-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 126087633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).