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

C38H34N4O7S — CID 126051860

IUPACethyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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(C#N)cc4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C38H34N4O7S/c1-5-47-31-17-26(15-16-30(31)49-22-33(43)46-4)35-34(37(45)48-6-2)23(3)40-38-42(35)36(44)32(50-38)18-27-21-41(29-10-8-7-9-28(27)29)20-25-13-11-24(19-39)12-14-25/h7-18,21,35H,5-6,20,22H2,1-4H3/b32-18+/t35-/m1/s1
InChIKeyPNPKGTFTMXVEGQ-ACNFRRSXSA-N
MW690.78 g/mol
LogP4.62
Rot. Bonds11

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

ethyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126051860) has the molecular formula C38H34N4O7S and a molecular weight of 690.78 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126051860
Molecular FormulaC38H34N4O7S
Molecular Weight690.78 g/mol
Exact Mass690.21
IUPAC Nameethyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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(C#N)cc4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C38H34N4O7S/c1-5-47-31-17-26(15-16-30(31)49-22-33(43)46-4)35-34(37(45)48-6-2)23(3)40-38-42(35)36(44)32(50-38)18-27-21-41(29-10-8-7-9-28(27)29)20-25-13-11-24(19-39)12-14-25/h7-18,21,35H,5-6,20,22H2,1-4H3/b32-18+/t35-/m1/s1
InChIKeyPNPKGTFTMXVEGQ-ACNFRRSXSA-N
XLogP4.62
TPSA134.14 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.78
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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

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Related Compounds

ethyl (2E,5R)-2-[[1-[(4-ethoxycarbonylphenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047248
ethyl (2E,5S)-2-[[1-[(4-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045340
ethyl (2E,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045591
ethyl (2E,5R)-2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586237
ethyl (2E,5S)-2-[[5-bromo-2-[(4-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038641
ethyl (2E,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042160
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)-2-[[3-bromo-4-[(4-cyanophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055264
ethyl (2Z,5S)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124649507
ethyl (2E,5R)-2-[[5-chloro-2-(2-ethoxy-2-oxoethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045799
ethyl (2E,5S)-2-[[2-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126052891
ethyl (2E,5S)-2-[[3,5-dichloro-2-(cyanomethoxy)phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040682

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126051860) is ethyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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(C#N)cc4)c4ccccc34)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1.
What is the InChIKey of ethyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is PNPKGTFTMXVEGQ-ACNFRRSXSA-N. The full InChI is InChI=1S/C38H34N4O7S/c1-5-47-31-17-26(15-16-30(31)49-22-33(43)46-4)35-34(37(45)48-6-2)23(3)40-38-42(35)36(44)32(50-38)18-27-21-41(29-10-8-7-9-28(27)29)20-25-13-11-24(19-39)12-14-25/h7-18,21,35H,5-6,20,22H2,1-4H3/b32-18+/t35-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 690.78 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[[1-[(4-cyanophenyl)methyl]indol-3-yl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126051860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).