ethyl (2E)-5-(4-hydroxy-3-methoxyphenyl)-2-[[3-methoxy-4-[2-oxo-2-(N-phenylanilino)ethoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C44H37N3O8S — CID 19577823

IUPACethyl (2E)-5-(4-hydroxy-3-methoxyphenyl)-2-[[3-methoxy-4-[2-oxo-2-(N-phenylanilino)ethoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N(c4ccccc4)c4ccccc4)c(OC)c3)c(=O)n2C1c1ccc(O)c(OC)c1
InChIInChI=1S/C44H37N3O8S/c1-4-54-43(51)39-40(29-14-8-5-9-15-29)45-44-47(41(39)30-21-22-33(48)35(26-30)52-2)42(50)37(56-44)25-28-20-23-34(36(24-28)53-3)55-27-38(49)46(31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-26,41,48H,4,27H2,1-3H3/b37-25+
InChIKeyDPDVMHQAYRKIIZ-AUGOTPMTSA-N
MW767.86 g/mol
LogP6.40
Rot. Bonds12

About ethyl (2E)-5-(4-hydroxy-3-methoxyphenyl)-2-[[3-methoxy-4-[2-oxo-2-(N-phenylanilino)ethoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E)-5-(4-hydroxy-3-methoxyphenyl)-2-[[3-methoxy-4-[2-oxo-2-(N-phenylanilino)ethoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 19577823) has the molecular formula C44H37N3O8S and a molecular weight of 767.86 g/mol. Its IUPAC name is ethyl (2E)-5-(4-hydroxy-3-methoxyphenyl)-2-[[3-methoxy-4-[2-oxo-2-(N-phenylanilino)ethoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E)-5-(4-hydroxy-3-methoxyphenyl)-2-[[3-methoxy-4-[2-oxo-2-(N-phenylanilino)ethoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID19577823
Molecular FormulaC44H37N3O8S
Molecular Weight767.86 g/mol
Exact Mass767.23
IUPAC Nameethyl (2E)-5-(4-hydroxy-3-methoxyphenyl)-2-[[3-methoxy-4-[2-oxo-2-(N-phenylanilino)ethoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N(c4ccccc4)c4ccccc4)c(OC)c3)c(=O)n2C1c1ccc(O)c(OC)c1
InChIInChI=1S/C44H37N3O8S/c1-4-54-43(51)39-40(29-14-8-5-9-15-29)45-44-47(41(39)30-21-22-33(48)35(26-30)52-2)42(50)37(56-44)25-28-20-23-34(36(24-28)53-3)55-27-38(49)46(31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-26,41,48H,4,27H2,1-3H3/b37-25+
InChIKeyDPDVMHQAYRKIIZ-AUGOTPMTSA-N
XLogP6.40
TPSA128.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500767.86
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl (2E)-5-(4-hydroxy-3-methoxyphenyl)-2-[[3-methoxy-4-[2-oxo-2-(N-phenylanilino)ethoxy]phenyl]methylidene]-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-[[4-(2-ethoxy-2-oxoethoxy)-3-methoxyphenyl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6017744
ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124533793
ethyl (2Z,5R)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124533711
ethyl (2Z,5S)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126009509
ethyl (2E,5R)-2-[[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]methylidene]-5-(4-hydroxy-3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99687897
ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126159917
ethyl 2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4629489
ethyl (2Z,5R)-5-(4-fluorophenyl)-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124529527
ethyl (2Z,5R)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5431904
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-2-[(4-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207784
ethyl 5-(3-ethoxy-4-hydroxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 71834738
ethyl 5-(4-fluorophenyl)-2-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4127960

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-5-(4-hydroxy-3-methoxyphenyl)-2-[[3-methoxy-4-[2-oxo-2-(N-phenylanilino)ethoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E)-5-(4-hydroxy-3-methoxyphenyl)-2-[[3-methoxy-4-[2-oxo-2-(N-phenylanilino)ethoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 19577823) is ethyl (2E)-5-(4-hydroxy-3-methoxyphenyl)-2-[[3-methoxy-4-[2-oxo-2-(N-phenylanilino)ethoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E)-5-(4-hydroxy-3-methoxyphenyl)-2-[[3-methoxy-4-[2-oxo-2-(N-phenylanilino)ethoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E)-5-(4-hydroxy-3-methoxyphenyl)-2-[[3-methoxy-4-[2-oxo-2-(N-phenylanilino)ethoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C/c3ccc(OCC(=O)N(c4ccccc4)c4ccccc4)c(OC)c3)c(=O)n2C1c1ccc(O)c(OC)c1.
What is the InChIKey of ethyl (2E)-5-(4-hydroxy-3-methoxyphenyl)-2-[[3-methoxy-4-[2-oxo-2-(N-phenylanilino)ethoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is DPDVMHQAYRKIIZ-AUGOTPMTSA-N. The full InChI is InChI=1S/C44H37N3O8S/c1-4-54-43(51)39-40(29-14-8-5-9-15-29)45-44-47(41(39)30-21-22-33(48)35(26-30)52-2)42(50)37(56-44)25-28-20-23-34(36(24-28)53-3)55-27-38(49)46(31-16-10-6-11-17-31)32-18-12-7-13-19-32/h5-26,41,48H,4,27H2,1-3H3/b37-25+.
What are the key properties of ethyl (2E)-5-(4-hydroxy-3-methoxyphenyl)-2-[[3-methoxy-4-[2-oxo-2-(N-phenylanilino)ethoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E)-5-(4-hydroxy-3-methoxyphenyl)-2-[[3-methoxy-4-[2-oxo-2-(N-phenylanilino)ethoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 767.86 g/mol, XLogP of 6.40, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-5-(4-hydroxy-3-methoxyphenyl)-2-[[3-methoxy-4-[2-oxo-2-(N-phenylanilino)ethoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 19577823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).