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

C31H25Cl3N2O5S — CID 126037813

IUPACmethyl (2Z,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCc4ccc(Cl)cc4Cl)c(OC)c3)c2=O)=N1
InChIInChI=1S/C31H25Cl3N2O5S/c1-4-23-26(30(38)40-3)27(18-8-6-5-7-9-18)36-29(37)25(42-31(36)35-23)14-17-12-22(34)28(24(13-17)39-2)41-16-19-10-11-20(32)15-21(19)33/h5-15,27H,4,16H2,1-3H3/b25-14-/t27-/m1/s1
InChIKeyAHGGCZQXMYYFNL-ORVZPOCUSA-N
MW643.98 g/mol
LogP6.35
Rot. Bonds8

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

methyl (2Z,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126037813) has the molecular formula C31H25Cl3N2O5S and a molecular weight of 643.98 g/mol. Its IUPAC name is methyl (2Z,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2Z,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126037813
Molecular FormulaC31H25Cl3N2O5S
Molecular Weight643.98 g/mol
Exact Mass642.05
IUPAC Namemethyl (2Z,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCc4ccc(Cl)cc4Cl)c(OC)c3)c2=O)=N1
InChIInChI=1S/C31H25Cl3N2O5S/c1-4-23-26(30(38)40-3)27(18-8-6-5-7-9-18)36-29(37)25(42-31(36)35-23)14-17-12-22(34)28(24(13-17)39-2)41-16-19-10-11-20(32)15-21(19)33/h5-15,27H,4,16H2,1-3H3/b25-14-/t27-/m1/s1
InChIKeyAHGGCZQXMYYFNL-ORVZPOCUSA-N
XLogP6.35
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.98
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl (2E,5R)-2-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044261
4-[[2-chloro-4-[(Z)-[(5S)-7-ethyl-6-methoxycarbonyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126052268
methyl (2Z,5R)-2-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053806
methyl (2Z,5R)-2-[[3,5-dichloro-4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042574
methyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126055741
methyl (2Z,5S)-2-[[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045151
methyl (2E,5R)-2-[[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041328
methyl (2Z,5R)-2-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036246
methyl (2Z,5S)-2-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043395
methyl (2Z,5S)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126042802
methyl (2Z,5S)-2-[(3-chloro-4-hydroxy-5-methoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039651
methyl (2Z,5R)-2-[[3,5-dichloro-4-[(2-cyanophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040812

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2Z,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126037813) is methyl (2Z,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2Z,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2Z,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C\c3cc(Cl)c(OCc4ccc(Cl)cc4Cl)c(OC)c3)c2=O)=N1.
What is the InChIKey of methyl (2Z,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is AHGGCZQXMYYFNL-ORVZPOCUSA-N. The full InChI is InChI=1S/C31H25Cl3N2O5S/c1-4-23-26(30(38)40-3)27(18-8-6-5-7-9-18)36-29(37)25(42-31(36)35-23)14-17-12-22(34)28(24(13-17)39-2)41-16-19-10-11-20(32)15-21(19)33/h5-15,27H,4,16H2,1-3H3/b25-14-/t27-/m1/s1.
What are the key properties of methyl (2Z,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2Z,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 643.98 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z,5R)-2-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126037813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).