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

C34H33ClN2O5S — CID 126028658

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

ethyl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126028658) has the molecular formula C34H33ClN2O5S and a molecular weight of 617.17 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126028658
• Molecular Formula: C34H33ClN2O5S
• Molecular Weight: 617.17 g/mol
• Exact Mass: 616.18
• IUPAC Name: ethyl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)ccc3OC(C)C)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C34H33ClN2O5S/c1-6-40-33(39)29-30(22-10-8-7-9-11-22)36-34-37(31(29)23-12-15-26(16-13-23)41-20(2)3)32(38)28(43-34)19-24-18-25(35)14-17-27(24)42-21(4)5/h7-21,31H,6H2,1-5H3/b28-19-/t31-/m0/s1
• InChIKey: IUECFCSSCKXASD-POKSHJSXSA-N
• XLogP: 6.16
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.17
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126028658) is ethyl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(Cl)ccc3OC(C)C)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1.

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

The InChIKey is IUECFCSSCKXASD-POKSHJSXSA-N. The full InChI is InChI=1S/C34H33ClN2O5S/c1-6-40-33(39)29-30(22-10-8-7-9-11-22)36-34-37(31(29)23-12-15-26(16-13-23)41-20(2)3)32(38)28(43-34)19-24-18-25(35)14-17-27(24)42-21(4)5/h7-21,31H,6H2,1-5H3/b28-19-/t31-/m0/s1.

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

ethyl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 617.17 g/mol, XLogP of 6.16, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126028658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).