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

C29H21ClN4O8S — CID 124543428

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124543428) has the molecular formula C29H21ClN4O8S and a molecular weight of 621.03 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124543428
• Molecular Formula: C29H21ClN4O8S
• Molecular Weight: 621.03 g/mol
• Exact Mass: 620.08
• IUPAC Name: ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]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\c3ccccc3Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H21ClN4O8S/c1-3-41-28(36)25-16(2)31-29-32(26(25)17-8-10-19(30)11-9-17)27(35)24(43-29)14-18-6-4-5-7-22(18)42-23-13-12-20(33(37)38)15-21(23)34(39)40/h4-15,26H,3H2,1-2H3/b24-14-/t26-/m0/s1
• InChIKey: FDLKFUQSDVEEMG-QARYAGPDSA-N
• XLogP: 5.06
• TPSA: 156.17 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	621.03
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124543428) is ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]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\c3ccccc3Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c(=O)n2[C@H]1c1ccc(Cl)cc1.

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

The InChIKey is FDLKFUQSDVEEMG-QARYAGPDSA-N. The full InChI is InChI=1S/C29H21ClN4O8S/c1-3-41-28(36)25-16(2)31-29-32(26(25)17-8-10-19(30)11-9-17)27(35)24(43-29)14-18-6-4-5-7-22(18)42-23-13-12-20(33(37)38)15-21(23)34(39)40/h4-15,26H,3H2,1-2H3/b24-14-/t26-/m0/s1.

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

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 621.03 g/mol, XLogP of 5.06, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[2-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124543428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).