propan-2-yl (2E,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C35H31BrCl2N2O7S — CID 126093000

IUPACpropan-2-yl (2E,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)Cc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(OC)c(OCc5ccc(Cl)c(Cl)c5)cc4Br)c(=O)n32)cc1
InChIInChI=1S/C35H31BrCl2N2O7S/c1-18(2)47-34(43)31-19(3)39-35-40(32(31)22-9-6-20(7-10-22)13-30(41)45-5)33(42)29(48-35)15-23-14-27(44-4)28(16-24(23)36)46-17-21-8-11-25(37)26(38)12-21/h6-12,14-16,18,32H,13,17H2,1-5H3/b29-15+/t32-/m1/s1
InChIKeyRGGJXBONXAZJPX-PANBRXNZSA-N
MW774.52 g/mol
LogP6.56
Rot. Bonds10

About propan-2-yl (2E,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

propan-2-yl (2E,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126093000) has the molecular formula C35H31BrCl2N2O7S and a molecular weight of 774.52 g/mol. Its IUPAC name is propan-2-yl (2E,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2E,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126093000
Molecular FormulaC35H31BrCl2N2O7S
Molecular Weight774.52 g/mol
Exact Mass772.04
IUPAC Namepropan-2-yl (2E,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)Cc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(OC)c(OCc5ccc(Cl)c(Cl)c5)cc4Br)c(=O)n32)cc1
InChIInChI=1S/C35H31BrCl2N2O7S/c1-18(2)47-34(43)31-19(3)39-35-40(32(31)22-9-6-20(7-10-22)13-30(41)45-5)33(42)29(48-35)15-23-14-27(44-4)28(16-24(23)36)46-17-21-8-11-25(37)26(38)12-21/h6-12,14-16,18,32H,13,17H2,1-5H3/b29-15+/t32-/m1/s1
InChIKeyRGGJXBONXAZJPX-PANBRXNZSA-N
XLogP6.56
TPSA105.42 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.52
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze propan-2-yl (2E,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
propan-2-yl (2E,5S)-2-[[4-[(3,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126085625
methyl (2Z,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126053797
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-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98086336
methyl 2-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4571180
propan-2-yl (2E,5R)-2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126048182
ethyl (2E,5R)-2-[[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 126041294
ethyl (2E,5S)-2-[[2-[(3,4-dichlorophenyl)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 126036146
propan-2-yl (2E)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 22307456
propan-2-yl (2Z)-2-[(3-bromo-4-methoxyphenyl)methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6010098
propan-2-yl 2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3937935

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2E,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of propan-2-yl (2E,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126093000) is propan-2-yl (2E,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for propan-2-yl (2E,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for propan-2-yl (2E,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)Cc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4cc(OC)c(OCc5ccc(Cl)c(Cl)c5)cc4Br)c(=O)n32)cc1.
What is the InChIKey of propan-2-yl (2E,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is RGGJXBONXAZJPX-PANBRXNZSA-N. The full InChI is InChI=1S/C35H31BrCl2N2O7S/c1-18(2)47-34(43)31-19(3)39-35-40(32(31)22-9-6-20(7-10-22)13-30(41)45-5)33(42)29(48-35)15-23-14-27(44-4)28(16-24(23)36)46-17-21-8-11-25(37)26(38)12-21/h6-12,14-16,18,32H,13,17H2,1-5H3/b29-15+/t32-/m1/s1.
What are the key properties of propan-2-yl (2E,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
propan-2-yl (2E,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 774.52 g/mol, XLogP of 6.56, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2E,5R)-2-[[2-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-5-[4-(2-methoxy-2-oxoethyl)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126093000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).