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

C32H28F2N2O4S — CID 126162320

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

ethyl (2E,5S)-2-[[4-(difluoromethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126162320) has the molecular formula C32H28F2N2O4S and a molecular weight of 574.65 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[4-(difluoromethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[[4-(difluoromethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126162320
• Molecular Formula: C32H28F2N2O4S
• Molecular Weight: 574.65 g/mol
• Exact Mass: 574.17
• IUPAC Name: ethyl (2E,5S)-2-[[4-(difluoromethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C32H28F2N2O4S/c1-4-39-30(38)26-27(22-8-6-5-7-9-22)35-32-36(28(26)23-14-12-21(13-15-23)19(2)3)29(37)25(41-32)18-20-10-16-24(17-11-20)40-31(33)34/h5-19,28,31H,4H2,1-3H3/b25-18+/t28-/m0/s1
• InChIKey: KBGISOJYMKJESE-MGXIGDRJSA-N
• XLogP: 5.66
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.65
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[[4-(difluoromethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126162320) is ethyl (2E,5S)-2-[[4-(difluoromethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[[4-(difluoromethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OC(F)F)cc3)c(=O)n2[C@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is KBGISOJYMKJESE-MGXIGDRJSA-N. The full InChI is InChI=1S/C32H28F2N2O4S/c1-4-39-30(38)26-27(22-8-6-5-7-9-22)35-32-36(28(26)23-14-12-21(13-15-23)19(2)3)29(37)25(41-32)18-20-10-16-24(17-11-20)40-31(33)34/h5-19,28,31H,4H2,1-3H3/b25-18+/t28-/m0/s1.

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

ethyl (2E,5S)-2-[[4-(difluoromethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 574.65 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[[4-(difluoromethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126162320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).