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

C34H31FN4O3S — CID 2722485

IUPACethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C34H31FN4O3S/c1-5-42-33(41)30-21(2)36-34-39(31(30)23-12-16-26(17-13-23)37(3)4)32(40)29(43-34)18-24-20-38(28-9-7-6-8-27(24)28)19-22-10-14-25(35)15-11-22/h6-18,20,31H,5,19H2,1-4H3/b29-18+/t31-/m1/s1
InChIKeyKWHXAQLBUHIJRP-MRWVFDTMSA-N
MW594.71 g/mol
LogP5.01
Rot. Bonds7

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

ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2722485) has the molecular formula C34H31FN4O3S and a molecular weight of 594.71 g/mol. Its IUPAC name is ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2722485
Molecular FormulaC34H31FN4O3S
Molecular Weight594.71 g/mol
Exact Mass594.21
IUPAC Nameethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1
InChIInChI=1S/C34H31FN4O3S/c1-5-42-33(41)30-21(2)36-34-39(31(30)23-12-16-26(17-13-23)37(3)4)32(40)29(43-34)18-24-20-38(28-9-7-6-8-27(24)28)19-22-10-14-25(35)15-11-22/h6-18,20,31H,5,19H2,1-4H3/b29-18+/t31-/m1/s1
InChIKeyKWHXAQLBUHIJRP-MRWVFDTMSA-N
XLogP5.01
TPSA68.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl (2E,5S)-2-[(1-benzylindol-3-yl)methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98075286
ethyl (2E,5S)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124534143
ethyl 2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4211100
ethyl (2Z,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124649778
ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124534159
ethyl (2E,5R)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98075493
ethyl (2E)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21170477
ethyl (5S)-5-(2-ethoxyphenyl)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443671
ethyl (2Z)-2-[(1-benzylindol-3-yl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6068211
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599879
ethyl (2E,5R)-5-(4-chlorophenyl)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586356
ethyl (2E,5S)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99656431

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2722485) is ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(Cc4ccc(F)cc4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is KWHXAQLBUHIJRP-MRWVFDTMSA-N. The full InChI is InChI=1S/C34H31FN4O3S/c1-5-42-33(41)30-21(2)36-34-39(31(30)23-12-16-26(17-13-23)37(3)4)32(40)29(43-34)18-24-20-38(28-9-7-6-8-27(24)28)19-22-10-14-25(35)15-11-22/h6-18,20,31H,5,19H2,1-4H3/b29-18+/t31-/m1/s1.
What are the key properties of ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 594.71 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-5-[4-(dimethylamino)phenyl]-2-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2722485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).