methyl (2E)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H22F4N2O5S — CID 102551584

About methyl (2E)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 102551584) has the molecular formula C30H22F4N2O5S and a molecular weight of 598.57 g/mol. Its IUPAC name is methyl (2E)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 102551584
• Molecular Formula: C30H22F4N2O5S
• Molecular Weight: 598.57 g/mol
• Exact Mass: 598.12
• IUPAC Name: methyl (2E)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4c(F)c(F)cc(F)c4F)c3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C30H22F4N2O5S/c1-15-23(29(38)40-3)26(17-7-5-4-6-8-17)36-28(37)22(42-30(36)35-15)12-16-9-10-21(39-2)18(11-16)14-41-27-24(33)19(31)13-20(32)25(27)34/h4-13,26H,14H2,1-3H3/b22-12+
• InChIKey: IRTDRLUPQLQBGM-WSDLNYQXSA-N
• XLogP: 4.55
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.57
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 102551584) is methyl (2E)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for methyl (2E)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2E)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC)c(COc4c(F)c(F)cc(F)c4F)c3)c(=O)n2C1c1ccccc1.

What is the InChIKey of methyl (2E)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IRTDRLUPQLQBGM-WSDLNYQXSA-N. The full InChI is InChI=1S/C30H22F4N2O5S/c1-15-23(29(38)40-3)26(17-7-5-4-6-8-17)36-28(37)22(42-30(36)35-15)12-16-9-10-21(39-2)18(11-16)14-41-27-24(33)19(31)13-20(32)25(27)34/h4-13,26H,14H2,1-3H3/b22-12+.

What are the key properties of methyl (2E)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

methyl (2E)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 598.57 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E)-2-[[4-methoxy-3-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 102551584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).