ethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H33N3O6S — CID 98093581

IUPACethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C35H33N3O6S/c1-5-41-28-17-14-24(19-29(28)42-6-2)32-31(34(40)43-7-3)22(4)37-35-38(32)33(39)30(45-35)18-23-12-15-27(16-13-23)44-21-26-11-9-8-10-25(26)20-36/h8-19,32H,5-7,21H2,1-4H3/b30-18-/t32-/m0/s1
InChIKeyWSOAFYQXIXYZCT-KFOJKGMOSA-N
MW623.73 g/mol
LogP5.05
Rot. Bonds11

About ethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98093581) has the molecular formula C35H33N3O6S and a molecular weight of 623.73 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98093581
Molecular FormulaC35H33N3O6S
Molecular Weight623.73 g/mol
Exact Mass623.21
IUPAC Nameethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C35H33N3O6S/c1-5-41-28-17-14-24(19-29(28)42-6-2)32-31(34(40)43-7-3)22(4)37-35-38(32)33(39)30(45-35)18-23-12-15-27(16-13-23)44-21-26-11-9-8-10-25(26)20-36/h8-19,32H,5-7,21H2,1-4H3/b30-18-/t32-/m0/s1
InChIKeyWSOAFYQXIXYZCT-KFOJKGMOSA-N
XLogP5.05
TPSA112.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.73
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-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)-2-[[4-[(2-cyanophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598455
ethyl 2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-prop-2-enoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3394862
ethyl (2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600561
ethyl (2E,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126088833
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 (5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442520
ethyl (5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442521
ethyl (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6039000
ethyl (2Z,5S)-2-[[3-bromo-4-[(2-cyanophenyl)methoxy]-5-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 126038777
ethyl (2Z,5R)-2-[[4-[(2-cyanophenyl)methoxy]-3-iodophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039718
(2E,5R)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-N-(2-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 99649591
ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599604

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98093581) is ethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4C#N)cc3)c(=O)n2[C@H]1c1ccc(OCC)c(OCC)c1.
What is the InChIKey of ethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WSOAFYQXIXYZCT-KFOJKGMOSA-N. The full InChI is InChI=1S/C35H33N3O6S/c1-5-41-28-17-14-24(19-29(28)42-6-2)32-31(34(40)43-7-3)22(4)37-35-38(32)33(39)30(45-35)18-23-12-15-27(16-13-23)44-21-26-11-9-8-10-25(26)20-36/h8-19,32H,5-7,21H2,1-4H3/b30-18-/t32-/m0/s1.
What are the key properties of ethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 623.73 g/mol, XLogP of 5.05, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-2-[[4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98093581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).