methyl (2E,5S)-5-(5-chloro-2-propoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H29ClN2O7S — CID 126166172

IUPACmethyl (2E,5S)-5-(5-chloro-2-propoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccc(Cl)cc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OCC)c4)o3)c(=O)n21
InChIInChI=1S/C32H29ClN2O7S/c1-5-14-41-25-12-10-21(33)16-23(25)28-27(31(38)39-4)18(3)34-32-35(28)29(36)26(43-32)17-22-11-13-24(42-22)19-8-7-9-20(15-19)30(37)40-6-2/h7-13,15-17,28H,5-6,14H2,1-4H3/b26-17+/t28-/m0/s1
InChIKeyVSNUSPMUOYFTDC-RGFRMHDHSA-N
MW621.11 g/mol
LogP5.29
Rot. Bonds9

About methyl (2E,5S)-5-(5-chloro-2-propoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2E,5S)-5-(5-chloro-2-propoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126166172) has the molecular formula C32H29ClN2O7S and a molecular weight of 621.11 g/mol. Its IUPAC name is methyl (2E,5S)-5-(5-chloro-2-propoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2E,5S)-5-(5-chloro-2-propoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126166172
Molecular FormulaC32H29ClN2O7S
Molecular Weight621.11 g/mol
Exact Mass620.14
IUPAC Namemethyl (2E,5S)-5-(5-chloro-2-propoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCOc1ccc(Cl)cc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OCC)c4)o3)c(=O)n21
InChIInChI=1S/C32H29ClN2O7S/c1-5-14-41-25-12-10-21(33)16-23(25)28-27(31(38)39-4)18(3)34-32-35(28)29(36)26(43-32)17-22-11-13-24(42-22)19-8-7-9-20(15-19)30(37)40-6-2/h7-13,15-17,28H,5-6,14H2,1-4H3/b26-17+/t28-/m0/s1
InChIKeyVSNUSPMUOYFTDC-RGFRMHDHSA-N
XLogP5.29
TPSA109.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.11
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl (2E,5S)-5-(5-chloro-2-propoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048181
ethyl (2E,5S)-5-(4-chlorophenyl)-2-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124649594
ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543281
ethyl (2Z,5R)-5-(2-chlorophenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256625
methyl (2E,5S)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxy-4-methylphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126172766
ethyl (2Z)-5-(2,4-dimethoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229067
ethyl (5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444122
2-methoxyethyl (2E,5S)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126021817
2-methoxyethyl (2E,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propoxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126021820
ethyl 7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-2-[[5-(3-propoxycarbonylphenyl)furan-2-yl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3889442
ethyl (2Z)-2-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6051444
ethyl (2Z,5R)-5-(4-bromophenyl)-2-[[5-(3-methoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126009052

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5S)-5-(5-chloro-2-propoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2E,5S)-5-(5-chloro-2-propoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126166172) is methyl (2E,5S)-5-(5-chloro-2-propoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2E,5S)-5-(5-chloro-2-propoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2E,5S)-5-(5-chloro-2-propoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCOc1ccc(Cl)cc1[C@H]1C(C(=O)OC)=C(C)N=c2s/c(=C/c3ccc(-c4cccc(C(=O)OCC)c4)o3)c(=O)n21.
What is the InChIKey of methyl (2E,5S)-5-(5-chloro-2-propoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is VSNUSPMUOYFTDC-RGFRMHDHSA-N. The full InChI is InChI=1S/C32H29ClN2O7S/c1-5-14-41-25-12-10-21(33)16-23(25)28-27(31(38)39-4)18(3)34-32-35(28)29(36)26(43-32)17-22-11-13-24(42-22)19-8-7-9-20(15-19)30(37)40-6-2/h7-13,15-17,28H,5-6,14H2,1-4H3/b26-17+/t28-/m0/s1.
What are the key properties of methyl (2E,5S)-5-(5-chloro-2-propoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2E,5S)-5-(5-chloro-2-propoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 621.11 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,5S)-5-(5-chloro-2-propoxyphenyl)-2-[[5-(3-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126166172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).