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

C31H26N4O10S — CID 124598813

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

ethyl (2Z,5R)-5-(2,4-dimethoxyphenyl)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598813) has the molecular formula C31H26N4O10S and a molecular weight of 646.63 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(2,4-dimethoxyphenyl)-2-[[4-(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,5R)-5-(2,4-dimethoxyphenyl)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124598813
• Molecular Formula: C31H26N4O10S
• Molecular Weight: 646.63 g/mol
• Exact Mass: 646.14
• IUPAC Name: ethyl (2Z,5R)-5-(2,4-dimethoxyphenyl)-2-[[4-(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\c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC
• InChI: InChI=1S/C31H26N4O10S/c1-5-44-30(37)27-17(2)32-31-33(28(27)22-12-11-21(42-3)16-25(22)43-4)29(36)26(46-31)14-18-6-9-20(10-7-18)45-24-13-8-19(34(38)39)15-23(24)35(40)41/h6-16,28H,5H2,1-4H3/b26-14-/t28-/m1/s1
• InChIKey: RLPOFKITQZUKNB-DQARITGZSA-N
• XLogP: 4.42
• TPSA: 174.63 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.63
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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)-5-(2,4-dimethoxyphenyl)-2-[[4-(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,5R)-5-(2,4-dimethoxyphenyl)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598813) is ethyl (2Z,5R)-5-(2,4-dimethoxyphenyl)-2-[[4-(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,5R)-5-(2,4-dimethoxyphenyl)-2-[[4-(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,5R)-5-(2,4-dimethoxyphenyl)-2-[[4-(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\c3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC.

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

The InChIKey is RLPOFKITQZUKNB-DQARITGZSA-N. The full InChI is InChI=1S/C31H26N4O10S/c1-5-44-30(37)27-17(2)32-31-33(28(27)22-12-11-21(42-3)16-25(22)43-4)29(36)26(46-31)14-18-6-9-20(10-7-18)45-24-13-8-19(34(38)39)15-23(24)35(40)41/h6-16,28H,5H2,1-4H3/b26-14-/t28-/m1/s1.

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

ethyl (2Z,5R)-5-(2,4-dimethoxyphenyl)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 646.63 g/mol, XLogP of 4.42, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-5-(2,4-dimethoxyphenyl)-2-[[4-(2,4-dinitrophenoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).