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

C32H27BrCl2N2O6S — CID 124598762

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Cl)cc4Cl)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C32H27BrCl2N2O6S/c1-5-42-31(39)28-17(2)36-32-37(29(28)22-10-9-21(40-3)15-26(22)41-4)30(38)27(44-32)13-18-6-11-25(23(33)12-18)43-16-19-7-8-20(34)14-24(19)35/h6-15,29H,5,16H2,1-4H3/b27-13-/t29-/m1/s1
InChIKeyMBOSGVIYZQSGPQ-BHFPBWTASA-N
MW718.45 g/mol
LogP6.46
Rot. Bonds9

About 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

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 (PubChem CID 124598762) has the molecular formula C32H27BrCl2N2O6S and a molecular weight of 718.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID124598762
Molecular FormulaC32H27BrCl2N2O6S
Molecular Weight718.45 g/mol
Exact Mass716.02
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Cl)cc4Cl)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C32H27BrCl2N2O6S/c1-5-42-31(39)28-17(2)36-32-37(29(28)22-10-9-21(40-3)15-26(22)41-4)30(38)27(44-32)13-18-6-11-25(23(33)12-18)43-16-19-7-8-20(34)14-24(19)35/h6-15,29H,5,16H2,1-4H3/b27-13-/t29-/m1/s1
InChIKeyMBOSGVIYZQSGPQ-BHFPBWTASA-N
XLogP6.46
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.45
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
ethyl (2Z,5S)-2-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598848
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 (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 (2Z,5R)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124598899
ethyl (2E,5S)-2-[[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126084401
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,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543191
ethyl (2Z,5S)-2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(2,5-dimethoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124600714
ethyl (2Z,5R)-2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98119349
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,5S)-2-[(3,5-dichloro-2-hydroxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543178

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OCc4ccc(Cl)cc4Cl)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)cc1OC.
What is the InChIKey of 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?
The InChIKey is MBOSGVIYZQSGPQ-BHFPBWTASA-N. The full InChI is InChI=1S/C32H27BrCl2N2O6S/c1-5-42-31(39)28-17(2)36-32-37(29(28)22-10-9-21(40-3)15-26(22)41-4)30(38)27(44-32)13-18-6-11-25(23(33)12-18)43-16-19-7-8-20(34)14-24(19)35/h6-15,29H,5,16H2,1-4H3/b27-13-/t29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 718.45 g/mol, XLogP of 6.46, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124598762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).