ethyl (2Z,5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H25ClN2O6S — CID 124646951

About ethyl (2Z,5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124646951) has the molecular formula C27H25ClN2O6S and a molecular weight of 541.03 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124646951
• Molecular Formula: C27H25ClN2O6S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.11
• IUPAC Name: ethyl (2Z,5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C\c3cc4c(cc3Cl)OCO4)c2=O)=N1
• InChI: InChI=1S/C27H25ClN2O6S/c1-4-8-18-23(26(32)34-5-2)24(16-9-6-7-10-19(16)33-3)30-25(31)22(37-27(30)29-18)12-15-11-20-21(13-17(15)28)36-14-35-20/h6-7,9-13,24H,4-5,8,14H2,1-3H3/b22-12-/t24-/m0/s1
• InChIKey: AQMKGHCKDUZHMJ-IZBTWGKQSA-N
• XLogP: 3.97
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124646951) is ethyl (2Z,5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccccc2OC)n2c(s/c(=C\c3cc4c(cc3Cl)OCO4)c2=O)=N1.

What is the InChIKey of ethyl (2Z,5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is AQMKGHCKDUZHMJ-IZBTWGKQSA-N. The full InChI is InChI=1S/C27H25ClN2O6S/c1-4-8-18-23(26(32)34-5-2)24(16-9-6-7-10-19(16)33-3)30-25(31)22(37-27(30)29-18)12-15-11-20-21(13-17(15)28)36-14-35-20/h6-7,9-13,24H,4-5,8,14H2,1-3H3/b22-12-/t24-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 541.03 g/mol, XLogP of 3.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124646951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).