ethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H28Br2N2O8S — CID 126055309

IUPACethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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)c(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C29H28Br2N2O8S/c1-6-39-21-13-17(8-9-20(21)41-14-23(34)37-4)25-24(28(36)40-7-2)15(3)32-29-33(25)27(35)22(42-29)12-16-10-18(30)26(38-5)19(31)11-16/h8-13,25H,6-7,14H2,1-5H3/b22-12-/t25-/m0/s1
InChIKeyXQQHUODCMDADLL-VCDQAHEJSA-N
MW724.42 g/mol
LogP4.28
Rot. Bonds10

About ethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126055309) has the molecular formula C29H28Br2N2O8S and a molecular weight of 724.42 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126055309
Molecular FormulaC29H28Br2N2O8S
Molecular Weight724.42 g/mol
Exact Mass721.99
IUPAC Nameethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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)c(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1
InChIInChI=1S/C29H28Br2N2O8S/c1-6-39-21-13-17(8-9-20(21)41-14-23(34)37-4)25-24(28(36)40-7-2)15(3)32-29-33(25)27(35)22(42-29)12-16-10-18(30)26(38-5)19(31)11-16/h8-13,25H,6-7,14H2,1-5H3/b22-12-/t25-/m0/s1
InChIKeyXQQHUODCMDADLL-VCDQAHEJSA-N
XLogP4.28
TPSA114.65 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.42
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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-4,5-dimethoxyphenyl)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 126036668
ethyl (2Z,5S)-2-[[3-bromo-5-methoxy-4-(2-methoxy-2-oxoethoxy)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 126052247
ethyl (2E,5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)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 126051767
ethyl (2Z,5R)-2-[(3-bromo-4-ethoxy-5-iodophenyl)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 126056981
ethyl (2Z,5R)-2-[(3-bromo-4-methoxy-5-nitrophenyl)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 126037958
ethyl (2Z,5R)-2-[[3-bromo-4-(2-methoxy-2-oxoethoxy)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 126036637
ethyl (2Z,5R)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126344032
ethyl (2Z,5S)-2-[[3,5-dibromo-4-[(4-bromophenyl)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 126048227
ethyl (2E,5R)-2-[[3,5-dibromo-2-(2-ethoxy-2-oxoethoxy)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 126055695
ethyl (2Z,5R)-2-[[3,5-dibromo-4-[(3-methylphenyl)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 126048046
ethyl (2Z,5S)-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126035959
ethyl (2Z,5S)-2-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)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 126045450

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)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 126055309) is ethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-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)c(OC)c(Br)c3)c(=O)n2[C@H]1c1ccc(OCC(=O)OC)c(OCC)c1.
What is the InChIKey of ethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is XQQHUODCMDADLL-VCDQAHEJSA-N. The full InChI is InChI=1S/C29H28Br2N2O8S/c1-6-39-21-13-17(8-9-20(21)41-14-23(34)37-4)25-24(28(36)40-7-2)15(3)32-29-33(25)27(35)22(42-29)12-16-10-18(30)26(38-5)19(31)11-16/h8-13,25H,6-7,14H2,1-5H3/b22-12-/t25-/m0/s1.
What are the key properties of ethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 724.42 g/mol, XLogP of 4.28, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-2-[(3,5-dibromo-4-methoxyphenyl)methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126055309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).