ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H34Cl2N2O4S — CID 124597987

IUPACethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)c2=O)=N1
InChIInChI=1S/C35H34Cl2N2O4S/c1-5-9-28-31(34(41)42-6-2)32(23-14-12-22(13-15-23)21(3)4)39-33(40)30(44-35(39)38-28)18-24-10-7-8-11-29(24)43-20-25-16-17-26(36)19-27(25)37/h7-8,10-19,21,32H,5-6,9,20H2,1-4H3/b30-18+/t32-/m0/s1
InChIKeyLNNFNQGEYFLDOZ-KOHOJCOXSA-N
MW649.64 g/mol
LogP7.59
Rot. Bonds10

About ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124597987) has the molecular formula C35H34Cl2N2O4S and a molecular weight of 649.64 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124597987
Molecular FormulaC35H34Cl2N2O4S
Molecular Weight649.64 g/mol
Exact Mass648.16
IUPAC Nameethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)c2=O)=N1
InChIInChI=1S/C35H34Cl2N2O4S/c1-5-9-28-31(34(41)42-6-2)32(23-14-12-22(13-15-23)21(3)4)39-33(40)30(44-35(39)38-28)18-24-10-7-8-11-29(24)43-20-25-16-17-26(36)19-27(25)37/h7-8,10-19,21,32H,5-6,9,20H2,1-4H3/b30-18+/t32-/m0/s1
InChIKeyLNNFNQGEYFLDOZ-KOHOJCOXSA-N
XLogP7.59
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.64
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5S)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126028156
ethyl (2E,5R)-2-[(5-chloro-2-propan-2-yloxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126028157
ethyl 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3673214
ethyl (2E,5S)-5-(5-chloro-2-methoxyphenyl)-2-[[2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048256
ethyl (2Z,5R)-2-[[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597978
ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598009
ethyl (2E,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(5-chloro-2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055362
ethyl (2E,5R)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-naphthalen-1-yl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126153036
ethyl (2Z,5R)-2-(anthracen-9-ylmethylidene)-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124539609
ethyl (2E,5R)-5-(5-chloro-2-methoxyphenyl)-3-oxo-2-[(2-phenylmethoxyphenyl)methylidene]-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047523
ethyl 2-[(2,4-dichlorophenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5107990
ethyl (2Z,5S)-2-[(6-bromo-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124539558

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124597987) is ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccc(C(C)C)cc2)n2c(s/c(=C/c3ccccc3OCc3ccc(Cl)cc3Cl)c2=O)=N1.
What is the InChIKey of ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is LNNFNQGEYFLDOZ-KOHOJCOXSA-N. The full InChI is InChI=1S/C35H34Cl2N2O4S/c1-5-9-28-31(34(41)42-6-2)32(23-14-12-22(13-15-23)21(3)4)39-33(40)30(44-35(39)38-28)18-24-10-7-8-11-29(24)43-20-25-16-17-26(36)19-27(25)37/h7-8,10-19,21,32H,5-6,9,20H2,1-4H3/b30-18+/t32-/m0/s1.
What are the key properties of ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 649.64 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-2-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124597987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).