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

C31H24Br2Cl2N2O5S — CID 126087112

IUPACethyl (2E,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(Cl)cc4Cl)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C31H24Br2Cl2N2O5S/c1-4-41-30(39)27-16(2)36-31-37(28(27)18-7-10-24(40-3)22(33)13-18)29(38)26(43-31)12-17-5-9-25(21(32)11-17)42-15-19-6-8-20(34)14-23(19)35/h5-14,28H,4,15H2,1-3H3/b26-12+/t28-/m1/s1
InChIKeyMOOYSRGPWDGGBD-RBMXVJLZSA-N
MW767.32 g/mol
LogP7.22
Rot. Bonds8

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

ethyl (2E,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126087112) has the molecular formula C31H24Br2Cl2N2O5S and a molecular weight of 767.32 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126087112
Molecular FormulaC31H24Br2Cl2N2O5S
Molecular Weight767.32 g/mol
Exact Mass763.91
IUPAC Nameethyl (2E,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(Cl)cc4Cl)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C31H24Br2Cl2N2O5S/c1-4-41-30(39)27-16(2)36-31-37(28(27)18-7-10-24(40-3)22(33)13-18)29(38)26(43-31)12-17-5-9-25(21(32)11-17)42-15-19-6-8-20(34)14-23(19)35/h5-14,28H,4,15H2,1-3H3/b26-12+/t28-/m1/s1
InChIKeyMOOYSRGPWDGGBD-RBMXVJLZSA-N
XLogP7.22
TPSA79.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.32
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl (2Z,5R)-5-(4-bromophenyl)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126004842
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126092136
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126085641
ethyl (2Z,5S)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045583
ethyl (2Z,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598762
ethyl (2E)-5-(3-bromo-4-methoxyphenyl)-2-[(4-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 17387064
ethyl (2E,5S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124602316
ethyl (2E,5S)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126153664
ethyl (2Z,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99651258
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)-2-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21213171
ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124597297

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126087112) is ethyl (2E,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-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(OCc4ccc(Cl)cc4Cl)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(Br)c1.
What is the InChIKey of ethyl (2E,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is MOOYSRGPWDGGBD-RBMXVJLZSA-N. The full InChI is InChI=1S/C31H24Br2Cl2N2O5S/c1-4-41-30(39)27-16(2)36-31-37(28(27)18-7-10-24(40-3)22(33)13-18)29(38)26(43-31)12-17-5-9-25(21(32)11-17)42-15-19-6-8-20(34)14-23(19)35/h5-14,28H,4,15H2,1-3H3/b26-12+/t28-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 767.32 g/mol, XLogP of 7.22, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126087112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).