ethyl (2Z,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H30Br2N2O6S — CID 126085965

IUPACethyl (2Z,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)C)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br
InChIInChI=1S/C29H30Br2N2O6S/c1-7-37-23-14-20(31)19(13-22(23)36-6)26-25(28(35)38-8-2)16(5)32-29-33(26)27(34)24(40-29)12-17-11-18(30)9-10-21(17)39-15(3)4/h9-15,26H,7-8H2,1-6H3/b24-12-/t26-/m1/s1
InChIKeyLDXWWUQTDOHEHI-HJUDQDPUSA-N
MW694.44 g/mol
LogP5.52
Rot. Bonds9

About ethyl (2Z,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126085965) has the molecular formula C29H30Br2N2O6S and a molecular weight of 694.44 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126085965
Molecular FormulaC29H30Br2N2O6S
Molecular Weight694.44 g/mol
Exact Mass692.02
IUPAC Nameethyl (2Z,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)C)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br
InChIInChI=1S/C29H30Br2N2O6S/c1-7-37-23-14-20(31)19(13-22(23)36-6)26-25(28(35)38-8-2)16(5)32-29-33(26)27(34)24(40-29)12-17-11-18(30)9-10-21(17)39-15(3)4/h9-15,26H,7-8H2,1-6H3/b24-12-/t26-/m1/s1
InChIKeyLDXWWUQTDOHEHI-HJUDQDPUSA-N
XLogP5.52
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.44
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2Z,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126023521
ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126023518
ethyl (2E,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126343774
ethyl (2E,5S)-2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124544365
ethyl (5R)-2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442295
ethyl (5S)-2-[(5-bromo-2-methoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442294
ethyl (2Z,5S)-5-(2-bromo-4,5-dimethoxyphenyl)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124556891
ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126093983
ethyl (2E,5R)-5-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-[(5-bromo-2-hydroxy-3-iodophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126066164
ethyl (2E,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(2-chlorophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126093654
ethyl (2E,5R)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126096109
ethyl (2Z,5S)-2-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126049370

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126085965) is ethyl (2Z,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)C)c(=O)n2[C@@H]1c1cc(OC)c(OCC)cc1Br.
What is the InChIKey of ethyl (2Z,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is LDXWWUQTDOHEHI-HJUDQDPUSA-N. The full InChI is InChI=1S/C29H30Br2N2O6S/c1-7-37-23-14-20(31)19(13-22(23)36-6)26-25(28(35)38-8-2)16(5)32-29-33(26)27(34)24(40-29)12-17-11-18(30)9-10-21(17)39-15(3)4/h9-15,26H,7-8H2,1-6H3/b24-12-/t26-/m1/s1.
What are the key properties of ethyl (2Z,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 694.44 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-5-(2-bromo-4-ethoxy-5-methoxyphenyl)-2-[(5-bromo-2-propan-2-yloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126085965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).