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

C39H32BrN3O5S — CID 99650239

IUPACethyl (2Z,5R)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(Cc4ccc(Br)cc4)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C39H32BrN3O5S/c1-4-48-38(45)34-35(25-10-6-5-7-11-25)41-39-43(36(34)30-21-28(46-2)18-19-32(30)47-3)37(44)33(49-39)20-26-23-42(31-13-9-8-12-29(26)31)22-24-14-16-27(40)17-15-24/h5-21,23,36H,4,22H2,1-3H3/b33-20-/t36-/m1/s1
InChIKeyGLLLBZIBICMEAA-QQEQOGBISA-N
MW734.67 g/mol
LogP6.72
Rot. Bonds9

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

ethyl (2Z,5R)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99650239) has the molecular formula C39H32BrN3O5S and a molecular weight of 734.67 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID99650239
Molecular FormulaC39H32BrN3O5S
Molecular Weight734.67 g/mol
Exact Mass733.12
IUPAC Nameethyl (2Z,5R)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(Cc4ccc(Br)cc4)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C39H32BrN3O5S/c1-4-48-38(45)34-35(25-10-6-5-7-11-25)41-39-43(36(34)30-21-28(46-2)18-19-32(30)47-3)37(44)33(49-39)20-26-23-42(31-13-9-8-12-29(26)31)22-24-14-16-27(40)17-15-24/h5-21,23,36H,4,22H2,1-3H3/b33-20-/t36-/m1/s1
InChIKeyGLLLBZIBICMEAA-QQEQOGBISA-N
XLogP6.72
TPSA84.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.67
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Related Compounds

ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207512
ethyl (2Z)-2-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229002
ethyl (2E)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207797
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293800
ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039542
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042175
ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[1-(naphthalen-1-ylmethyl)indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046776
ethyl (2Z,5S)-5-(4-methoxyphenyl)-3-oxo-7-phenyl-2-[(1-prop-2-enylindol-3-yl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2722461
ethyl (2E,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053317
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 (2E)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207796
ethyl (5S)-2-[(2,5-dimethoxyphenyl)methylidene]-5-(2-methoxynaphthalen-1-yl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444000

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99650239) is ethyl (2Z,5R)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cn(Cc4ccc(Br)cc4)c4ccccc34)c(=O)n2[C@@H]1c1cc(OC)ccc1OC.
What is the InChIKey of ethyl (2Z,5R)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GLLLBZIBICMEAA-QQEQOGBISA-N. The full InChI is InChI=1S/C39H32BrN3O5S/c1-4-48-38(45)34-35(25-10-6-5-7-11-25)41-39-43(36(34)30-21-28(46-2)18-19-32(30)47-3)37(44)33(49-39)20-26-23-42(31-13-9-8-12-29(26)31)22-24-14-16-27(40)17-15-24/h5-21,23,36H,4,22H2,1-3H3/b33-20-/t36-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 734.67 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[[1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99650239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).