ethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H24F2N2O5S — CID 126169793

IUPACethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C30H24F2N2O5S/c1-3-38-28(36)24-25(18-10-5-4-6-11-18)33-30-34(26(24)20-13-9-14-21(16-20)37-2)27(35)23(40-30)17-19-12-7-8-15-22(19)39-29(31)32/h4-17,26,29H,3H2,1-2H3/b23-17+/t26-/m1/s1
InChIKeySOOQGNJZLUPVJM-CVMWMZFYSA-N
MW562.59 g/mol
LogP4.55
Rot. Bonds8

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

ethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126169793) has the molecular formula C30H24F2N2O5S and a molecular weight of 562.59 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126169793
Molecular FormulaC30H24F2N2O5S
Molecular Weight562.59 g/mol
Exact Mass562.14
IUPAC Nameethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1cccc(OC)c1
InChIInChI=1S/C30H24F2N2O5S/c1-3-38-28(36)24-25(18-10-5-4-6-11-18)33-30-34(26(24)20-13-9-14-21(16-20)37-2)27(35)23(40-30)17-19-12-7-8-15-22(19)39-29(31)32/h4-17,26,29H,3H2,1-2H3/b23-17+/t26-/m1/s1
InChIKeySOOQGNJZLUPVJM-CVMWMZFYSA-N
XLogP4.55
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.59
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126161811
ethyl (2E,5S)-5-(3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004772
ethyl (2E)-2-(1H-indol-3-ylmethylidene)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21168689
ethyl (2E,5S)-2-[(3-chloro-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126022769
ethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 29093595
ethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126164362
ethyl (2Z,5S)-5-(3-methoxyphenyl)-3-oxo-7-phenyl-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557271
ethyl (2Z,5R)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126009201
ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126008210
ethyl (2Z,5R)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124533782
ethyl (2Z)-2-[(3-iodo-4-methoxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6086306
ethyl (2Z,5R)-5-(3-methoxyphenyl)-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 42502854

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126169793) is ethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccccc3OC(F)F)c(=O)n2[C@@H]1c1cccc(OC)c1.
What is the InChIKey of ethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is SOOQGNJZLUPVJM-CVMWMZFYSA-N. The full InChI is InChI=1S/C30H24F2N2O5S/c1-3-38-28(36)24-25(18-10-5-4-6-11-18)33-30-34(26(24)20-13-9-14-21(16-20)37-2)27(35)23(40-30)17-19-12-7-8-15-22(19)39-29(31)32/h4-17,26,29H,3H2,1-2H3/b23-17+/t26-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 562.59 g/mol, XLogP of 4.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[[2-(difluoromethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126169793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).