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

C31H25BrCl2N2O5S — CID 126044261

IUPACmethyl (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
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)cc(OC)c3OCc3ccc(Cl)cc3Cl)c2=O)=N1
InChIInChI=1S/C31H25BrCl2N2O5S/c1-4-23-26(30(38)40-3)27(17-8-6-5-7-9-17)36-29(37)25(42-31(36)35-23)13-19-12-20(32)14-24(39-2)28(19)41-16-18-10-11-21(33)15-22(18)34/h5-15,27H,4,16H2,1-3H3/b25-13+/t27-/m1/s1
InChIKeyNXJLPXRUZLBOHK-CCVBWGSMSA-N
MW688.43 g/mol
LogP6.46
Rot. Bonds8

About 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

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 (PubChem CID 126044261) has the molecular formula C31H25BrCl2N2O5S and a molecular weight of 688.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID126044261
Molecular FormulaC31H25BrCl2N2O5S
Molecular Weight688.43 g/mol
Exact Mass686.00
IUPAC Namemethyl (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
SMILESCCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)cc(OC)c3OCc3ccc(Cl)cc3Cl)c2=O)=N1
InChIInChI=1S/C31H25BrCl2N2O5S/c1-4-23-26(30(38)40-3)27(17-8-6-5-7-9-17)36-29(37)25(42-31(36)35-23)13-19-12-20(32)14-24(39-2)28(19)41-16-18-10-11-21(33)15-22(18)34/h5-15,27H,4,16H2,1-3H3/b25-13+/t27-/m1/s1
InChIKeyNXJLPXRUZLBOHK-CCVBWGSMSA-N
XLogP6.46
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.43
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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,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-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126043443
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
methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041280
methyl (2Z,5R)-2-[[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044041
methyl (2E,5R)-2-[[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126039037
methyl (2Z,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053797
methyl (2E,5R)-2-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048149
methyl (2E,5R)-2-[[2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126041977
methyl (2E,5S)-2-[[5-chloro-2-[(2-fluorophenyl)methoxy]phenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038306
methyl (2E,5R)-2-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126036013

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1=C(C(=O)OC)[C@@H](c2ccccc2)n2c(s/c(=C/c3cc(Br)cc(OC)c3OCc3ccc(Cl)cc3Cl)c2=O)=N1.
What is the InChIKey of 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?
The InChIKey is NXJLPXRUZLBOHK-CCVBWGSMSA-N. The full InChI is InChI=1S/C31H25BrCl2N2O5S/c1-4-23-26(30(38)40-3)27(17-8-6-5-7-9-17)36-29(37)25(42-31(36)35-23)13-19-12-20(32)14-24(39-2)28(19)41-16-18-10-11-21(33)15-22(18)34/h5-15,27H,4,16H2,1-3H3/b25-13+/t27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 688.43 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126044261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).