ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H27ClN2O4S2 — CID 126028087

About ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126028087) has the molecular formula C27H27ClN2O4S2 and a molecular weight of 543.11 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126028087
• Molecular Formula: C27H27ClN2O4S2
• Molecular Weight: 543.11 g/mol
• Exact Mass: 542.11
• IUPAC Name: ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC(C)C)c(=O)n2[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C27H27ClN2O4S2/c1-6-33-26(32)23-16(4)29-27-30(24(23)17-7-10-20(35-5)11-8-17)25(31)22(36-27)14-18-13-19(28)9-12-21(18)34-15(2)3/h7-15,24H,6H2,1-5H3/b22-14+/t24-/m0/s1
• InChIKey: KQRURLAMQFAJHK-XPCGLTFESA-N
• XLogP: 4.96
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.11
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126028087) is ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Cl)ccc3OC(C)C)c(=O)n2[C@H]1c1ccc(SC)cc1.

What is the InChIKey of ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KQRURLAMQFAJHK-XPCGLTFESA-N. The full InChI is InChI=1S/C27H27ClN2O4S2/c1-6-33-26(32)23-16(4)29-27-30(24(23)17-7-10-20(35-5)11-8-17)25(31)22(36-27)14-18-13-19(28)9-12-21(18)34-15(2)3/h7-15,24H,6H2,1-5H3/b22-14+/t24-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 543.11 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126028087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).