ethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H29BrN4O5S — CID 124602279

IUPACethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)Nc4ccccc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C34H29BrN4O5S/c1-4-44-33(42)30-20(2)36-34-39(31(30)21-14-15-27(43-3)25(35)16-21)32(41)28(45-34)17-22-18-38(26-13-9-8-12-24(22)26)19-29(40)37-23-10-6-5-7-11-23/h5-18,31H,4,19H2,1-3H3,(H,37,40)/b28-17+/t31-/m0/s1
InChIKeyNUXOZBDKQUYMFJ-SPLCHINYSA-N
MW685.60 g/mol
LogP5.16
Rot. Bonds8

About ethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124602279) has the molecular formula C34H29BrN4O5S and a molecular weight of 685.60 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124602279
Molecular FormulaC34H29BrN4O5S
Molecular Weight685.60 g/mol
Exact Mass684.10
IUPAC Nameethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cn(CC(=O)Nc4ccccc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C34H29BrN4O5S/c1-4-44-33(42)30-20(2)36-34-39(31(30)21-14-15-27(43-3)25(35)16-21)32(41)28(45-34)17-22-18-38(26-13-9-8-12-24(22)26)19-29(40)37-23-10-6-5-7-11-23/h5-18,31H,4,19H2,1-3H3,(H,37,40)/b28-17+/t31-/m0/s1
InChIKeyNUXOZBDKQUYMFJ-SPLCHINYSA-N
XLogP5.16
TPSA103.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.60
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-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,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126091091
ethyl (2E,5R)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124545554
ethyl (2E,5R)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126035979
ethyl 2-[(1-ethylindol-3-yl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4661973
(2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126103896
ethyl (2E)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21167273
ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[(1-methylindol-3-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 39427385
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98219947
ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[[1-(2-ethoxy-2-oxoethyl)indol-3-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126085609
ethyl (2E,5R)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597301
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,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126098096

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124602279) is ethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-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(CC(=O)Nc4ccccc4)c4ccccc34)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is NUXOZBDKQUYMFJ-SPLCHINYSA-N. The full InChI is InChI=1S/C34H29BrN4O5S/c1-4-44-33(42)30-20(2)36-34-39(31(30)21-14-15-27(43-3)25(35)16-21)32(41)28(45-34)17-22-18-38(26-13-9-8-12-24(22)26)19-29(40)37-23-10-6-5-7-11-23/h5-18,31H,4,19H2,1-3H3,(H,37,40)/b28-17+/t31-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 685.60 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[[1-(2-anilino-2-oxoethyl)indol-3-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124602279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).