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

C30H26ClN3O6S — CID 2256860

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

2-chloro-5-[5-[(E)-[(5R)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (PubChem CID 2256860) has the molecular formula C30H26ClN3O6S and a molecular weight of 592.07 g/mol. Its IUPAC name is 2-chloro-5-[5-[(E)-[(5R)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-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-chloro-5-[5-[(E)-[(5R)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
• PubChem CID: 2256860
• Molecular Formula: C30H26ClN3O6S
• Molecular Weight: 592.07 g/mol
• Exact Mass: 591.12
• IUPAC Name: 2-chloro-5-[5-[(E)-[(5R)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-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=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C30H26ClN3O6S/c1-5-39-29(38)25-16(2)32-30-34(26(25)17-6-9-19(10-7-17)33(3)4)27(35)24(41-30)15-20-11-13-23(40-20)18-8-12-22(31)21(14-18)28(36)37/h6-15,26H,5H2,1-4H3,(H,36,37)/b24-15+/t26-/m1/s1
• InChIKey: JUNHKXWZWRSOPJ-KMBIYUNPSA-N
• XLogP: 4.48
• TPSA: 114.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.07
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(E)-[(5R)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-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-chloro-5-[5-[(E)-[(5R)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid (CID 2256860) is 2-chloro-5-[5-[(E)-[(5R)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-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-chloro-5-[5-[(E)-[(5R)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-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-chloro-5-[5-[(E)-[(5R)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-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=c2s/c(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1.

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

The InChIKey is JUNHKXWZWRSOPJ-KMBIYUNPSA-N. The full InChI is InChI=1S/C30H26ClN3O6S/c1-5-39-29(38)25-16(2)32-30-34(26(25)17-6-9-19(10-7-17)33(3)4)27(35)24(41-30)15-20-11-13-23(40-20)18-8-12-22(31)21(14-18)28(36)37/h6-15,26H,5H2,1-4H3,(H,36,37)/b24-15+/t26-/m1/s1.

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

2-chloro-5-[5-[(E)-[(5R)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-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 592.07 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[5-[(E)-[(5R)-5-[4-(dimethylamino)phenyl]-6-ethoxycarbonyl-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 2256860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).