ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H34N2O7S — CID 5336250

IUPACethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OCC)c3)c(=O)n2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C34H34N2O7S/c1-6-41-28-17-23(13-15-26(28)43-20-22-11-9-8-10-12-22)18-29-32(37)36-31(24-14-16-25(39-4)27(19-24)40-5)30(33(38)42-7-2)21(3)35-34(36)44-29/h8-19,31H,6-7,20H2,1-5H3/b29-18-
InChIKeyUIBFDALQWOEMCN-MIXAMLLLSA-N
MW614.72 g/mol
LogP4.79
Rot. Bonds11

About ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 5336250) has the molecular formula C34H34N2O7S and a molecular weight of 614.72 g/mol. Its IUPAC name is ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID5336250
Molecular FormulaC34H34N2O7S
Molecular Weight614.72 g/mol
Exact Mass614.21
IUPAC Nameethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccccc4)c(OCC)c3)c(=O)n2C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C34H34N2O7S/c1-6-41-28-17-23(13-15-26(28)43-20-22-11-9-8-10-12-22)18-29-32(37)36-31(24-14-16-25(39-4)27(19-24)40-5)30(33(38)42-7-2)21(3)35-34(36)44-29/h8-19,31H,6-7,20H2,1-5H3/b29-18-
InChIKeyUIBFDALQWOEMCN-MIXAMLLLSA-N
XLogP4.79
TPSA97.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.72
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126046757
ethyl (2E,5S)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258088
ethyl (2Z,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5431883
ethyl (2Z,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1009706
3-[[4-[(E)-[(5S)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 99656406
3-[[4-[(E)-[(5R)-5-(3,4-dimethoxyphenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 99656405
2-methylpropyl (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6168346
prop-2-enyl (2Z)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-5-(3-methoxy-4-phenylmethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6514596
ethyl (2E,5S)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(4-phenylmethoxy-3-prop-2-enylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126001700
ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98120517
ethyl (2Z,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586311
ethyl (5S)-5-[4-(dimethylamino)phenyl]-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129443962

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 5336250) is ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-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(OCc4ccccc4)c(OCC)c3)c(=O)n2C1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is UIBFDALQWOEMCN-MIXAMLLLSA-N. The full InChI is InChI=1S/C34H34N2O7S/c1-6-41-28-17-23(13-15-26(28)43-20-22-11-9-8-10-12-22)18-29-32(37)36-31(24-14-16-25(39-4)27(19-24)40-5)30(33(38)42-7-2)21(3)35-34(36)44-29/h8-19,31H,6-7,20H2,1-5H3/b29-18-.
What are the key properties of ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 614.72 g/mol, XLogP of 4.79, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[(3-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 5336250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).