ethyl (2E,5S)-5-(2-chlorophenyl)-2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H29ClN2O5S — CID 126014545

About ethyl (2E,5S)-5-(2-chlorophenyl)-2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(2-chlorophenyl)-2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126014545) has the molecular formula C31H29ClN2O5S and a molecular weight of 577.10 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2-chlorophenyl)-2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2-chlorophenyl)-2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126014545
• Molecular Formula: C31H29ClN2O5S
• Molecular Weight: 577.10 g/mol
• Exact Mass: 576.15
• IUPAC Name: ethyl (2E,5S)-5-(2-chlorophenyl)-2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OCC)ccc4ccc(OCC)cc34)c(=O)n2[C@@H]1c1ccccc1Cl
• InChI: InChI=1S/C31H29ClN2O5S/c1-5-37-20-14-12-19-13-15-25(38-6-2)23(22(19)16-20)17-26-29(35)34-28(21-10-8-9-11-24(21)32)27(30(36)39-7-3)18(4)33-31(34)40-26/h8-17,28H,5-7H2,1-4H3/b26-17+/t28-/m1/s1
• InChIKey: SFRBFYYSHFEZAR-XQNWCSQWSA-N
• XLogP: 5.40
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.10
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(2-chlorophenyl)-2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126014545) is ethyl (2E,5S)-5-(2-chlorophenyl)-2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(2-chlorophenyl)-2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3c(OCC)ccc4ccc(OCC)cc34)c(=O)n2[C@@H]1c1ccccc1Cl.

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

The InChIKey is SFRBFYYSHFEZAR-XQNWCSQWSA-N. The full InChI is InChI=1S/C31H29ClN2O5S/c1-5-37-20-14-12-19-13-15-25(38-6-2)23(22(19)16-20)17-26-29(35)34-28(21-10-8-9-11-24(21)32)27(30(36)39-7-3)18(4)33-31(34)40-26/h8-17,28H,5-7H2,1-4H3/b26-17+/t28-/m1/s1.

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

ethyl (2E,5S)-5-(2-chlorophenyl)-2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 577.10 g/mol, XLogP of 5.40, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2-chlorophenyl)-2-[(2,7-diethoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126014545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).