ethyl (2Z,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H20N4O8S2 — CID 124543525

About ethyl (2Z,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124543525) has the molecular formula C24H20N4O8S2 and a molecular weight of 556.58 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124543525
• Molecular Formula: C24H20N4O8S2
• Molecular Weight: 556.58 g/mol
• Exact Mass: 556.07
• IUPAC Name: ethyl (2Z,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)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([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C24H20N4O8S2/c1-4-36-23(31)19-12(2)25-24-26(20(19)13-5-7-16(37-3)8-6-13)22(30)18(38-24)10-14-9-15(27(32)33)11-17(21(14)29)28(34)35/h5-11,20,29H,4H2,1-3H3/b18-10-/t20-/m1/s1
• InChIKey: MZMGNTCFRISXNQ-JZVSFUAJSA-N
• XLogP: 3.04
• TPSA: 167.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.58
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124543525) is ethyl (2Z,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)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 (2Z,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)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([N+](=O)[O-])cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(SC)cc1.

What is the InChIKey of ethyl (2Z,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MZMGNTCFRISXNQ-JZVSFUAJSA-N. The full InChI is InChI=1S/C24H20N4O8S2/c1-4-36-23(31)19-12(2)25-24-26(20(19)13-5-7-16(37-3)8-6-13)22(30)18(38-24)10-14-9-15(27(32)33)11-17(21(14)29)28(34)35/h5-11,20,29H,4H2,1-3H3/b18-10-/t20-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 556.58 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(2-hydroxy-3,5-dinitrophenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124543525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).