ethyl (2Z,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H28Br2N2O5S — CID 126122691

IUPACethyl (2Z,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(Br)ccc4Br)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1
InChIInChI=1S/C35H28Br2N2O5S/c1-4-42-34(41)30-31(21-8-6-5-7-9-21)38-35-39(32(30)22-10-13-24(14-11-22)43-20(2)3)33(40)29(45-35)19-25-15-17-28(44-25)26-18-23(36)12-16-27(26)37/h5-20,32H,4H2,1-3H3/b29-19-/t32-/m1/s1
InChIKeyUXUHGBISPZRHNT-KMCFWPMWSA-N
MW748.49 g/mol
LogP7.51
Rot. Bonds8

About ethyl (2Z,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126122691) has the molecular formula C35H28Br2N2O5S and a molecular weight of 748.49 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126122691
Molecular FormulaC35H28Br2N2O5S
Molecular Weight748.49 g/mol
Exact Mass746.01
IUPAC Nameethyl (2Z,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(Br)ccc4Br)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1
InChIInChI=1S/C35H28Br2N2O5S/c1-4-42-34(41)30-31(21-8-6-5-7-9-21)38-35-39(32(30)22-10-13-24(14-11-22)43-20(2)3)33(40)29(45-35)19-25-15-17-28(44-25)26-18-23(36)12-16-27(26)37/h5-20,32H,4H2,1-3H3/b29-19-/t32-/m1/s1
InChIKeyUXUHGBISPZRHNT-KMCFWPMWSA-N
XLogP7.51
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.49
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2Z,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2E,5S)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126117651
ethyl (2E,5S)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126119900
ethyl (2E,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126119293
ethyl (2Z,5R)-2-[[5-(4-methoxycarbonyl-2-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126122752
ethyl (2Z,5R)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586432
ethyl (2Z,5R)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586406
ethyl (2Z,5S)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126008889
ethyl (2Z)-2-[[5-(3-bromophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207710
ethyl (2Z)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207436
ethyl (2Z)-2-[[5-(4-bromophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207802
ethyl (2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207465
ethyl (2Z,5S)-2-[(5-bromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557098

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126122691) is ethyl (2Z,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(Br)ccc4Br)o3)c(=O)n2[C@@H]1c1ccc(OC(C)C)cc1.
What is the InChIKey of ethyl (2Z,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is UXUHGBISPZRHNT-KMCFWPMWSA-N. The full InChI is InChI=1S/C35H28Br2N2O5S/c1-4-42-34(41)30-31(21-8-6-5-7-9-21)38-35-39(32(30)22-10-13-24(14-11-22)43-20(2)3)33(40)29(45-35)19-25-15-17-28(44-25)26-18-23(36)12-16-27(26)37/h5-20,32H,4H2,1-3H3/b29-19-/t32-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 748.49 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[[5-(2,5-dibromophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126122691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).