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

C24H18F5N3O3S — CID 98221798

IUPACmethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)c(F)c(F)c(F)c3F)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H18F5N3O3S/c1-10-15(23(34)35-4)21(11-5-7-12(8-6-11)31(2)3)32-22(33)14(36-24(32)30-10)9-13-16(25)18(27)20(29)19(28)17(13)26/h5-9,21H,1-4H3/b14-9+/t21-/m1/s1
InChIKeyHVLORJSCRYXKHX-ZGQNHIEXSA-N
MW523.48 g/mol
LogP3.17
Rot. Bonds4

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

methyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98221798) has the molecular formula C24H18F5N3O3S and a molecular weight of 523.48 g/mol. Its IUPAC name is methyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98221798
Molecular FormulaC24H18F5N3O3S
Molecular Weight523.48 g/mol
Exact Mass523.10
IUPAC Namemethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2s/c(=C/c3c(F)c(F)c(F)c(F)c3F)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C24H18F5N3O3S/c1-10-15(23(34)35-4)21(11-5-7-12(8-6-11)31(2)3)32-22(33)14(36-24(32)30-10)9-13-16(25)18(27)20(29)19(28)17(13)26/h5-9,21H,1-4H3/b14-9+/t21-/m1/s1
InChIKeyHVLORJSCRYXKHX-ZGQNHIEXSA-N
XLogP3.17
TPSA63.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.48
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze methyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (2Z,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxycarbonylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6347458
methyl (2E,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(1-methylpyrazol-4-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40736017
ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124635279
ethyl (5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129445001
ethyl (2Z,5S)-5-[4-(dimethylamino)phenyl]-2-[(3-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 29093582
(2E,5R)-6-acetyl-5-[4-(dimethylamino)phenyl]-2-[(4-methoxyphenyl)methylidene]-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 40843900
ethyl (2Z,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258917
ethyl (2Z)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5339852
ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129445152
methyl 5-(4-chlorophenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4538887
ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[(2-methoxynaphthalen-1-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5286954
ethyl (2Z)-5-[4-(dimethylamino)phenyl]-7-methyl-2-[(2-methyl-1H-indol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5337037

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98221798) is methyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=c2s/c(=C/c3c(F)c(F)c(F)c(F)c3F)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of methyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is HVLORJSCRYXKHX-ZGQNHIEXSA-N. The full InChI is InChI=1S/C24H18F5N3O3S/c1-10-15(23(34)35-4)21(11-5-7-12(8-6-11)31(2)3)32-22(33)14(36-24(32)30-10)9-13-16(25)18(27)20(29)19(28)17(13)26/h5-9,21H,1-4H3/b14-9+/t21-/m1/s1.
What are the key properties of methyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 523.48 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5R)-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-2-[(2,3,4,5,6-pentafluorophenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98221798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).