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

C32H22ClF4N3O3S — CID 124599879

IUPACethyl (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
SMILESCCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cn(Cc4ccc(F)cc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H22ClF4N3O3S/c1-2-43-30(42)26-27(19-9-11-21(33)12-10-19)40-29(41)25(44-31(40)38-28(26)32(35,36)37)15-20-17-39(24-6-4-3-5-23(20)24)16-18-7-13-22(34)14-8-18/h3-15,17,27H,2,16H2,1H3/b25-15-/t27-/m0/s1
InChIKeyLJTQZXHKAFNART-MFCBUNOESA-N
MW640.06 g/mol
LogP6.14
Rot. Bonds6

About 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

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 (PubChem CID 124599879) has the molecular formula C32H22ClF4N3O3S and a molecular weight of 640.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID124599879
Molecular FormulaC32H22ClF4N3O3S
Molecular Weight640.06 g/mol
Exact Mass639.10
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cn(Cc4ccc(F)cc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H22ClF4N3O3S/c1-2-43-30(42)26-27(19-9-11-21(33)12-10-19)40-29(41)25(44-31(40)38-28(26)32(35,36)37)15-20-17-39(24-6-4-3-5-23(20)24)16-18-7-13-22(34)14-8-18/h3-15,17,27H,2,16H2,1H3/b25-15-/t27-/m0/s1
InChIKeyLJTQZXHKAFNART-MFCBUNOESA-N
XLogP6.14
TPSA65.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.06
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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 (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 (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 (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 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 (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
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)-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 (2Z,5S)-5-(4-chlorophenyl)-2-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599927
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,5R)-5-(4-chlorophenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124649590

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C\c3cn(Cc4ccc(F)cc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 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?
The InChIKey is LJTQZXHKAFNART-MFCBUNOESA-N. The full InChI is InChI=1S/C32H22ClF4N3O3S/c1-2-43-30(42)26-27(19-9-11-21(33)12-10-19)40-29(41)25(44-31(40)38-28(26)32(35,36)37)15-20-17-39(24-6-4-3-5-23(20)24)16-18-7-13-22(34)14-8-18/h3-15,17,27H,2,16H2,1H3/b25-15-/t27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 640.06 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124599879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).