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

C28H21ClN2O5S — CID 126056374

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

ethyl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126056374) has the molecular formula C28H21ClN2O5S and a molecular weight of 533.01 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126056374
• Molecular Formula: C28H21ClN2O5S
• Molecular Weight: 533.01 g/mol
• Exact Mass: 532.09
• IUPAC Name: ethyl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1cccc2ccccc12
• InChI: InChI=1S/C28H21ClN2O5S/c1-3-34-27(33)24-15(2)30-28-31(25(24)19-10-6-8-16-7-4-5-9-18(16)19)26(32)23(37-28)12-17-11-21-22(13-20(17)29)36-14-35-21/h4-13,25H,3,14H2,1-2H3/b23-12+/t25-/m1/s1
• InChIKey: YZAABBUGTGRZJE-RLGZEVEKSA-N
• XLogP: 4.33
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.01
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126056374) is ethyl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc4c(cc3Cl)OCO4)c(=O)n2[C@@H]1c1cccc2ccccc12.

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

The InChIKey is YZAABBUGTGRZJE-RLGZEVEKSA-N. The full InChI is InChI=1S/C28H21ClN2O5S/c1-3-34-27(33)24-15(2)30-28-31(25(24)19-10-6-8-16-7-4-5-9-18(16)19)26(32)23(37-28)12-17-11-21-22(13-20(17)29)36-14-35-21/h4-13,25H,3,14H2,1-2H3/b23-12+/t25-/m1/s1.

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

ethyl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 533.01 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126056374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).