propan-2-yl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H23ClN2O6S — CID 124557008

About propan-2-yl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124557008) has the molecular formula C26H23ClN2O6S and a molecular weight of 527.00 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124557008
• Molecular Formula: C26H23ClN2O6S
• Molecular Weight: 527.00 g/mol
• Exact Mass: 526.10
• IUPAC Name: propan-2-yl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc5c(cc4Cl)OCO5)c(=O)n32)cc1
• InChI: InChI=1S/C26H23ClN2O6S/c1-13(2)35-25(31)22-14(3)28-26-29(23(22)15-5-7-17(32-4)8-6-15)24(30)21(36-26)10-16-9-19-20(11-18(16)27)34-12-33-19/h5-11,13,23H,12H2,1-4H3/b21-10+/t23-/m1/s1
• InChIKey: VALLTWQUEQBYBZ-OVBPWOOMSA-N
• XLogP: 3.58
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.00
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124557008) is propan-2-yl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for propan-2-yl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for propan-2-yl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc5c(cc4Cl)OCO5)c(=O)n32)cc1.

What is the InChIKey of propan-2-yl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is VALLTWQUEQBYBZ-OVBPWOOMSA-N. The full InChI is InChI=1S/C26H23ClN2O6S/c1-13(2)35-25(31)22-14(3)28-26-29(23(22)15-5-7-17(32-4)8-6-15)24(30)21(36-26)10-16-9-19-20(11-18(16)27)34-12-33-19/h5-11,13,23H,12H2,1-4H3/b21-10+/t23-/m1/s1.

What are the key properties of propan-2-yl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

propan-2-yl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 527.00 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124557008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).