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

C31H26F2N2O6S — CID 4607307

IUPACmethyl 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(COc4ccc(F)cc4F)c3)c(=O)n2C1c1ccc(OC)cc1
InChIInChI=1S/C31H26F2N2O6S/c1-17-27(30(37)40-4)28(19-6-9-22(38-2)10-7-19)35-29(36)26(42-31(35)34-17)14-18-5-11-24(39-3)20(13-18)16-41-25-12-8-21(32)15-23(25)33/h5-15,28H,16H2,1-4H3
InChIKeyOWVUQMDWEGIYON-UHFFFAOYSA-N
MW592.62 g/mol
LogP4.28
Rot. Bonds8

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

methyl 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4607307) has the molecular formula C31H26F2N2O6S and a molecular weight of 592.62 g/mol. Its IUPAC name is methyl 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID4607307
Molecular FormulaC31H26F2N2O6S
Molecular Weight592.62 g/mol
Exact Mass592.15
IUPAC Namemethyl 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(COc4ccc(F)cc4F)c3)c(=O)n2C1c1ccc(OC)cc1
InChIInChI=1S/C31H26F2N2O6S/c1-17-27(30(37)40-4)28(19-6-9-22(38-2)10-7-19)35-29(36)26(42-31(35)34-17)14-18-5-11-24(39-3)20(13-18)16-41-25-12-8-21(32)15-23(25)33/h5-15,28H,16H2,1-4H3
InChIKeyOWVUQMDWEGIYON-UHFFFAOYSA-N
XLogP4.28
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.62
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E)-2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 102551586
methyl (5R)-2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442790
2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N,5-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 5071939
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
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 (2E)-5-[4-(dimethylamino)phenyl]-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6264002
(2E,5R)-2-[[4-methoxy-3-[(2-methylphenoxy)methyl]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 40737582
methyl (2Z)-2-[(4-butoxy-3-methoxyphenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6536376
methyl (2E,5R)-2-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98143554
(2E,5R)-2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 40737655
methyl (2Z,5R)-2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40737393
methyl (2E)-2-[(3,4-dichlorophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 50989101

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4607307) is methyl 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(COc4ccc(F)cc4F)c3)c(=O)n2C1c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is OWVUQMDWEGIYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N2O6S/c1-17-27(30(37)40-4)28(19-6-9-22(38-2)10-7-19)35-29(36)26(42-31(35)34-17)14-18-5-11-24(39-3)20(13-18)16-41-25-12-8-21(32)15-23(25)33/h5-15,28H,16H2,1-4H3.
What are the key properties of methyl 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 592.62 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4607307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).