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

C34H32Br2N2O6S — CID 126049370

IUPACethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OCc3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C34H32Br2N2O6S/c1-6-42-33(40)30-20(4)37-34-38(31(30)22-9-13-27(44-19(2)3)28(16-22)41-5)32(39)29(45-34)17-23-15-25(36)12-14-26(23)43-18-21-7-10-24(35)11-8-21/h7-17,19,31H,6,18H2,1-5H3/b29-17-/t31-/m0/s1
InChIKeyLTTLTTUIHQJXHY-OIUASMPBSA-N
MW756.51 g/mol
LogP6.70
Rot. Bonds10

About 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

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 (PubChem CID 126049370) has the molecular formula C34H32Br2N2O6S and a molecular weight of 756.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126049370
Molecular FormulaC34H32Br2N2O6S
Molecular Weight756.51 g/mol
Exact Mass754.03
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OCc3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
InChIInChI=1S/C34H32Br2N2O6S/c1-6-42-33(40)30-20(4)37-34-38(31(30)22-9-13-27(44-19(2)3)28(16-22)41-5)32(39)29(45-34)17-23-15-25(36)12-14-26(23)43-18-21-7-10-24(35)11-8-21/h7-17,19,31H,6,18H2,1-5H3/b29-17-/t31-/m0/s1
InChIKeyLTTLTTUIHQJXHY-OIUASMPBSA-N
XLogP6.70
TPSA88.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.51
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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 (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126037633
ethyl (2Z,5R)-2-[[5-bromo-2-[(2-fluorophenyl)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 126055335
ethyl (2Z,5R)-2-[[2-[(4-fluorophenyl)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 126056659
ethyl (2Z,5R)-2-[[5-bromo-2-(naphthalen-1-ylmethoxy)phenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126052962
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
ethyl (2Z,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126040323
ethyl (2E,5R)-2-[[5-bromo-3-methoxy-2-[(4-nitrophenyl)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 126045771
ethyl (2E,5R)-2-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126044805
ethyl (2E,5R)-2-[[5-chloro-2-[(4-cyanophenyl)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 126042880
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OCc3ccc(Br)cc3)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is LTTLTTUIHQJXHY-OIUASMPBSA-N. The full InChI is InChI=1S/C34H32Br2N2O6S/c1-6-42-33(40)30-20(4)37-34-38(31(30)22-9-13-27(44-19(2)3)28(16-22)41-5)32(39)29(45-34)17-23-15-25(36)12-14-26(23)43-18-21-7-10-24(35)11-8-21/h7-17,19,31H,6,18H2,1-5H3/b29-17-/t31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 756.51 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126049370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).