ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C34H38BrN3O8S — CID 126181410

IUPACethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c2=O)=N1
InChIInChI=1S/C34H38BrN3O8S/c1-5-8-24-30(33(41)45-7-3)31(22-10-12-25(42-4)23(35)19-22)38-32(40)28(47-34(38)36-24)18-21-9-11-26(27(17-21)44-6-2)46-20-29(39)37-13-15-43-16-14-37/h9-12,17-19,31H,5-8,13-16,20H2,1-4H3/b28-18+/t31-/m0/s1
InChIKeyQJGUVUUXLLPFCU-PSAPEEBNSA-N
MW728.66 g/mol
LogP3.99
Rot. Bonds12

About ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126181410) has the molecular formula C34H38BrN3O8S and a molecular weight of 728.66 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126181410
Molecular FormulaC34H38BrN3O8S
Molecular Weight728.66 g/mol
Exact Mass727.16
IUPAC Nameethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c2=O)=N1
InChIInChI=1S/C34H38BrN3O8S/c1-5-8-24-30(33(41)45-7-3)31(22-10-12-25(42-4)23(35)19-22)38-32(40)28(47-34(38)36-24)18-21-9-11-26(27(17-21)44-6-2)46-20-29(39)37-13-15-43-16-14-37/h9-12,17-19,31H,5-8,13-16,20H2,1-4H3/b28-18+/t31-/m0/s1
InChIKeyQJGUVUUXLLPFCU-PSAPEEBNSA-N
XLogP3.99
TPSA117.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.66
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5S)-5-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126158615
ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126170131
ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126174366
ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-(2-methoxynaphthalen-1-yl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126175794
ethyl (2Z,5R)-5-(5-bromo-2-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126173541
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126172872
ethyl (2Z,5R)-5-(5-chloro-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126181526
ethyl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(2-methoxyphenyl)-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21208179
propan-2-yl (2Z,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126157724
ethyl (2E,5R)-5-(2,4-dimethoxyphenyl)-2-[[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126177488
ethyl (2Z)-5-(3-bromo-4-methoxyphenyl)-2-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229265
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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126181410) is ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2ccc(OC)c(Br)c2)n2c(s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c2=O)=N1.
What is the InChIKey of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is QJGUVUUXLLPFCU-PSAPEEBNSA-N. The full InChI is InChI=1S/C34H38BrN3O8S/c1-5-8-24-30(33(41)45-7-3)31(22-10-12-25(42-4)23(35)19-22)38-32(40)28(47-34(38)36-24)18-21-9-11-26(27(17-21)44-6-2)46-20-29(39)37-13-15-43-16-14-37/h9-12,17-19,31H,5-8,13-16,20H2,1-4H3/b28-18+/t31-/m0/s1.
What are the key properties of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 728.66 g/mol, XLogP of 3.99, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126181410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).