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

C37H36BrN3O8S — CID 126173541

IUPACethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC
InChIInChI=1S/C37H36BrN3O8S/c1-4-47-29-19-23(11-13-28(29)49-22-31(42)40-15-17-46-18-16-40)20-30-35(43)41-34(26-21-25(38)12-14-27(26)45-3)32(36(44)48-5-2)33(39-37(41)50-30)24-9-7-6-8-10-24/h6-14,19-21,34H,4-5,15-18,22H2,1-3H3/b30-20-/t34-/m1/s1
InChIKeyIBLKILRYZSGPCW-PIWQSHERSA-N
MW762.68 g/mol
LogP4.34
Rot. Bonds11

About 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

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 (PubChem CID 126173541) has the molecular formula C37H36BrN3O8S and a molecular weight of 762.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID126173541
Molecular FormulaC37H36BrN3O8S
Molecular Weight762.68 g/mol
Exact Mass761.14
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC
InChIInChI=1S/C37H36BrN3O8S/c1-4-47-29-19-23(11-13-28(29)49-22-31(42)40-15-17-46-18-16-40)20-30-35(43)41-34(26-21-25(38)12-14-27(26)45-3)32(36(44)48-5-2)33(39-37(41)50-30)24-9-7-6-8-10-24/h6-14,19-21,34H,4-5,15-18,22H2,1-3H3/b30-20-/t34-/m1/s1
InChIKeyIBLKILRYZSGPCW-PIWQSHERSA-N
XLogP4.34
TPSA117.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.68
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126164417
ethyl (2Z,5S)-5-(5-bromo-2-methoxyphenyl)-3-oxo-2-[[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126180950
ethyl (2E,5R)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126168273
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,5S)-2-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126165850
ethyl (2E,5S)-2-[[3-ethoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126160134
(2Z,5S)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-N,N-diethyl-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126165478
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 (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126159917
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
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
(2E,5S)-5-(2,4-dimethoxyphenyl)-2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-7-methyl-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 126156935

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1cc(Br)ccc1OC.
What is the InChIKey of 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?
The InChIKey is IBLKILRYZSGPCW-PIWQSHERSA-N. The full InChI is InChI=1S/C37H36BrN3O8S/c1-4-47-29-19-23(11-13-28(29)49-22-31(42)40-15-17-46-18-16-40)20-30-35(43)41-34(26-21-25(38)12-14-27(26)45-3)32(36(44)48-5-2)33(39-37(41)50-30)24-9-7-6-8-10-24/h6-14,19-21,34H,4-5,15-18,22H2,1-3H3/b30-20-/t34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 762.68 g/mol, XLogP of 4.34, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126173541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).