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

C24H20F2N2O5S — CID 17376463

IUPACmethyl (2E)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2C1c1ccccc1
InChIInChI=1S/C24H20F2N2O5S/c1-13-19(22(30)32-3)20(15-7-5-4-6-8-15)28-21(29)18(34-24(28)27-13)12-14-9-10-16(33-23(25)26)17(11-14)31-2/h4-12,20,23H,1-3H3/b18-12+
InChIKeyCWBBQNXBSQLSKD-LDADJPATSA-N
MW486.50 g/mol
LogP3.02
Rot. Bonds6

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

methyl (2E)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 17376463) has the molecular formula C24H20F2N2O5S and a molecular weight of 486.50 g/mol. Its IUPAC name is methyl (2E)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID17376463
Molecular FormulaC24H20F2N2O5S
Molecular Weight486.50 g/mol
Exact Mass486.11
IUPAC Namemethyl (2E)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OC(F)F)c(OC)c3)c(=O)n2C1c1ccccc1
InChIInChI=1S/C24H20F2N2O5S/c1-13-19(22(30)32-3)20(15-7-5-4-6-8-15)28-21(29)18(34-24(28)27-13)12-14-9-10-16(33-23(25)26)17(11-14)31-2/h4-12,20,23H,1-3H3/b18-12+
InChIKeyCWBBQNXBSQLSKD-LDADJPATSA-N
XLogP3.02
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3886241
methyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3114716
methyl 2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3486521
ethyl (2E,5R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98153580
ethyl 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 71834075
ethyl (2E,5S)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98153581
ethyl (2E,5R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98221809
ethyl (2E,5R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126170980
methyl (2Z)-5-(4-methoxyphenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6088089
methyl (2Z,5S)-2-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124545324
methyl (2Z,5S)-2-[(4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293273
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

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]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-(difluoromethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 17376463) is methyl (2E)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]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-(difluoromethoxy)-3-methoxyphenyl]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-(difluoromethoxy)-3-methoxyphenyl]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(F)F)c(OC)c3)c(=O)n2C1c1ccccc1.
What is the InChIKey of methyl (2E)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CWBBQNXBSQLSKD-LDADJPATSA-N. The full InChI is InChI=1S/C24H20F2N2O5S/c1-13-19(22(30)32-3)20(15-7-5-4-6-8-15)28-21(29)18(34-24(28)27-13)12-14-9-10-16(33-23(25)26)17(11-14)31-2/h4-12,20,23H,1-3H3/b18-12+.
What are the key properties of methyl (2E)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 486.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 17376463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).