ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H28Cl2N2O5S — CID 98119484

IUPACethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]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(OCc4ccccc4Cl)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H28Cl2N2O5S/c1-4-39-26-16-20(10-15-25(26)41-18-22-8-6-7-9-24(22)34)17-27-30(37)36-29(21-11-13-23(33)14-12-21)28(31(38)40-5-2)19(3)35-32(36)42-27/h6-17,29H,4-5,18H2,1-3H3/b27-17-/t29-/m1/s1
InChIKeyYYAJKJLDVKOSGF-USDTVRPUSA-N
MW623.56 g/mol
LogP6.08
Rot. Bonds9

About ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98119484) has the molecular formula C32H28Cl2N2O5S and a molecular weight of 623.56 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID98119484
Molecular FormulaC32H28Cl2N2O5S
Molecular Weight623.56 g/mol
Exact Mass622.11
IUPAC Nameethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]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(OCc4ccccc4Cl)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C32H28Cl2N2O5S/c1-4-39-26-16-20(10-15-25(26)41-18-22-8-6-7-9-24(22)34)17-27-30(37)36-29(21-11-13-23(33)14-12-21)28(31(38)40-5-2)19(3)35-32(36)42-27/h6-17,29H,4-5,18H2,1-3H3/b27-17-/t29-/m1/s1
InChIKeyYYAJKJLDVKOSGF-USDTVRPUSA-N
XLogP6.08
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.56
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442520
ethyl (5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442521
ethyl (2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6039000
ethyl (2E,5R)-5-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-[(3,4-diethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99687901
ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256763
ethyl (2Z)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5341889
ethyl (2E,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98069010
ethyl (2Z,5R)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2258446
ethyl 2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860650
ethyl (2Z)-5-(4-chlorophenyl)-2-[(4-ethoxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6510768
ethyl (2Z,5R)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543749
methyl (2Z,5S)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124544848

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98119484) is ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]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(OCc4ccccc4Cl)c(OCC)c3)c(=O)n2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is YYAJKJLDVKOSGF-USDTVRPUSA-N. The full InChI is InChI=1S/C32H28Cl2N2O5S/c1-4-39-26-16-20(10-15-25(26)41-18-22-8-6-7-9-24(22)34)17-27-30(37)36-29(21-11-13-23(33)14-12-21)28(31(38)40-5-2)19(3)35-32(36)42-27/h6-17,29H,4-5,18H2,1-3H3/b27-17-/t29-/m1/s1.
What are the key properties of ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 623.56 g/mol, XLogP of 6.08, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-5-(4-chlorophenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98119484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).