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

C32H30N2O6S — CID 98120517

IUPACethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCc4ccccc4)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C32H30N2O6S/c1-5-39-31(36)28-20(2)33-32-34(29(28)23-14-15-25(37-3)26(18-23)38-4)30(35)27(41-32)17-22-12-9-13-24(16-22)40-19-21-10-7-6-8-11-21/h6-18,29H,5,19H2,1-4H3/b27-17+/t29-/m1/s1
InChIKeySIHJBCJWLSIGSJ-NULZLWRNSA-N
MW570.67 g/mol
LogP4.39
Rot. Bonds9

About 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

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 (PubChem CID 98120517) has the molecular formula C32H30N2O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98120517
Molecular FormulaC32H30N2O6S
Molecular Weight570.67 g/mol
Exact Mass570.18
IUPAC Nameethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCc4ccccc4)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C32H30N2O6S/c1-5-39-31(36)28-20(2)33-32-34(29(28)23-14-15-25(37-3)26(18-23)38-4)30(35)27(41-32)17-22-12-9-13-24(16-22)40-19-21-10-7-6-8-11-21/h6-18,29H,5,19H2,1-4H3/b27-17+/t29-/m1/s1
InChIKeySIHJBCJWLSIGSJ-NULZLWRNSA-N
XLogP4.39
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.67
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

ethyl 7-methyl-5-(4-methylphenyl)-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2861148
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
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-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-2-[(3-phenylmethoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126089357
ethyl (2E,5R)-5-(3,4-dimethoxyphenyl)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600297
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
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
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 (2Z,5S)-2-[[3-[(2,4-diiodophenoxy)methyl]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599225
ethyl 5-(4-acetyloxy-3-methoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3334403
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[3-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256310
ethyl (2Z,5R)-2-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98119531

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(OCc4ccccc4)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is SIHJBCJWLSIGSJ-NULZLWRNSA-N. The full InChI is InChI=1S/C32H30N2O6S/c1-5-39-31(36)28-20(2)33-32-34(29(28)23-14-15-25(37-3)26(18-23)38-4)30(35)27(41-32)17-22-12-9-13-24(16-22)40-19-21-10-7-6-8-11-21/h6-18,29H,5,19H2,1-4H3/b27-17+/t29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 570.67 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98120517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).