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

C29H32N2O7S — CID 1009706

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1
InChIInChI=1S/C29H32N2O7S/c1-7-36-22-14-18(10-12-20(22)34-5)15-24-27(32)31-26(19-11-13-21(35-6)23(16-19)37-8-2)25(28(33)38-9-3)17(4)30-29(31)39-24/h10-16,26H,7-9H2,1-6H3/b24-15-/t26-/m0/s1
InChIKeyCUDLWNCARKFNOQ-RISWYLRJSA-N
MW552.65 g/mol
LogP3.61
Rot. Bonds10

About 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

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 (PubChem CID 1009706) has the molecular formula C29H32N2O7S and a molecular weight of 552.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID1009706
Molecular FormulaC29H32N2O7S
Molecular Weight552.65 g/mol
Exact Mass552.19
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1
InChIInChI=1S/C29H32N2O7S/c1-7-36-22-14-18(10-12-20(22)34-5)15-24-27(32)31-26(19-11-13-21(35-6)23(16-19)37-8-2)25(28(33)38-9-3)17(4)30-29(31)39-24/h10-16,26H,7-9H2,1-6H3/b24-15-/t26-/m0/s1
InChIKeyCUDLWNCARKFNOQ-RISWYLRJSA-N
XLogP3.61
TPSA97.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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,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,5R)-5-(3-ethoxy-4-methoxyphenyl)-2-[(3-hydroxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5431868
ethyl 2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3114761
ethyl (2Z,5S)-2-[(4-acetyloxy-3-ethoxyphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98120929
ethyl (5R)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442123
ethyl (5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-fluorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442124
ethyl (2Z,5S)-2-[(3,4-diethoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124555181
ethyl 2-[(4-acetyloxy-3-methoxyphenyl)methylidene]-5-(3,4-diethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6615670
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 (5S)-2-[[4-(dimethylamino)phenyl]methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441770
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1.
What is the InChIKey of 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?
The InChIKey is CUDLWNCARKFNOQ-RISWYLRJSA-N. The full InChI is InChI=1S/C29H32N2O7S/c1-7-36-22-14-18(10-12-20(22)34-5)15-24-27(32)31-26(19-11-13-21(35-6)23(16-19)37-8-2)25(28(33)38-9-3)17(4)30-29(31)39-24/h10-16,26H,7-9H2,1-6H3/b24-15-/t26-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 552.65 g/mol, XLogP of 3.61, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1009706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).