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

C32H28Br2N2O6S — CID 124599210

IUPACethyl (2Z,5R)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3,4-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(Br)cc4)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C32H28Br2N2O6S/c1-5-41-31(38)28-18(2)35-32-36(29(28)21-9-13-25(39-3)26(16-21)40-4)30(37)27(43-32)15-20-8-12-24(23(34)14-20)42-17-19-6-10-22(33)11-7-19/h6-16,29H,5,17H2,1-4H3/b27-15-/t29-/m1/s1
InChIKeyWMYOILCJBJIPRC-QUNTYYFUSA-N
MW728.46 g/mol
LogP5.92
Rot. Bonds9

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

ethyl (2Z,5R)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124599210) has the molecular formula C32H28Br2N2O6S and a molecular weight of 728.46 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3,4-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-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124599210
Molecular FormulaC32H28Br2N2O6S
Molecular Weight728.46 g/mol
Exact Mass726.00
IUPAC Nameethyl (2Z,5R)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3,4-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(Br)cc4)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
InChIInChI=1S/C32H28Br2N2O6S/c1-5-41-31(38)28-18(2)35-32-36(29(28)21-9-13-25(39-3)26(16-21)40-4)30(37)27(43-32)15-20-8-12-24(23(34)14-20)42-17-19-6-10-22(33)11-7-19/h6-16,29H,5,17H2,1-4H3/b27-15-/t29-/m1/s1
InChIKeyWMYOILCJBJIPRC-QUNTYYFUSA-N
XLogP5.92
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.46
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z,5R)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3,4-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,5S)-5-(3-bromo-4-methoxyphenyl)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126097729
ethyl (2Z,5R)-5-(4-bromophenyl)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126002016
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124602287
ethyl (2Z,5S)-2-[(3-bromo-4-phenylmethoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126047029
ethyl (2Z,5R)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-bromophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126009011
ethyl (2Z,5R)-2-[(3-bromo-4-methylphenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124543381
ethyl (2Z,5R)-5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124554645
ethyl 5-(4-bromophenyl)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4508249
ethyl (2E,5R)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126148515
ethyl (2Z,5R)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599890
ethyl (2Z,5R)-2-[(3-bromo-4-ethoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124548444
ethyl (2Z,5R)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126038559

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3,4-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-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124599210) is ethyl (2Z,5R)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3,4-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-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3,4-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-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3,4-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(Br)cc4)c(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl (2Z,5R)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WMYOILCJBJIPRC-QUNTYYFUSA-N. The full InChI is InChI=1S/C32H28Br2N2O6S/c1-5-41-31(38)28-18(2)35-32-36(29(28)21-9-13-25(39-3)26(16-21)40-4)30(37)27(43-32)15-20-8-12-24(23(34)14-20)42-17-19-6-10-22(33)11-7-19/h6-16,29H,5,17H2,1-4H3/b27-15-/t29-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 728.46 g/mol, XLogP of 5.92, 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-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124599210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).