methyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H30F3N5O4S2 — CID 129441847

IUPACmethyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(CSc4nc(C(F)(F)F)cc(C)c4C#N)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C34H30F3N5O4S2/c1-18-13-27(34(35,36)37)40-30(24(18)16-38)47-17-22-14-20(7-12-25(22)45-5)15-26-31(43)42-29(21-8-10-23(11-9-21)41(3)4)28(32(44)46-6)19(2)39-33(42)48-26/h7-15,29H,17H2,1-6H3/t29-/m0/s1
InChIKeyCBUDZRZIGMEWPU-LJAQVGFWSA-N
MW693.77 g/mol
LogP5.37
Rot. Bonds8

About methyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129441847) has the molecular formula C34H30F3N5O4S2 and a molecular weight of 693.77 g/mol. Its IUPAC name is methyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID129441847
Molecular FormulaC34H30F3N5O4S2
Molecular Weight693.77 g/mol
Exact Mass693.17
IUPAC Namemethyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c(CSc4nc(C(F)(F)F)cc(C)c4C#N)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C34H30F3N5O4S2/c1-18-13-27(34(35,36)37)40-30(24(18)16-38)47-17-22-14-20(7-12-25(22)45-5)15-26-31(43)42-29(21-8-10-23(11-9-21)41(3)4)28(32(44)46-6)19(2)39-33(42)48-26/h7-15,29H,17H2,1-6H3/t29-/m0/s1
InChIKeyCBUDZRZIGMEWPU-LJAQVGFWSA-N
XLogP5.37
TPSA109.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.77
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze methyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-2-[[3-[[3-cyano-6-(difluoromethyl)-4-methyl-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 40735991
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
ethyl (2Z)-5-[4-(dimethylamino)phenyl]-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343771
ethyl 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 4053228
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
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
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
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
methyl (2E)-2-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11838834
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
ethyl (5S)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441770
(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

Frequently Asked Questions

What is the IUPAC name of methyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129441847) is methyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-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(CSc4nc(C(F)(F)F)cc(C)c4C#N)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of methyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CBUDZRZIGMEWPU-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H30F3N5O4S2/c1-18-13-27(34(35,36)37)40-30(24(18)16-38)47-17-22-14-20(7-12-25(22)45-5)15-26-31(43)42-29(21-8-10-23(11-9-21)41(3)4)28(32(44)46-6)19(2)39-33(42)48-26/h7-15,29H,17H2,1-6H3/t29-/m0/s1.
What are the key properties of methyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 693.77 g/mol, XLogP of 5.37, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S)-2-[[3-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-4-methoxyphenyl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129441847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).