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

C33H25BrN2O4S — CID 124586432

IUPACethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4Br)o3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C33H25BrN2O4S/c1-3-39-32(38)28-29(21-10-6-4-7-11-21)35-33-36(30(28)22-12-8-5-9-13-22)31(37)27(41-33)19-23-15-17-26(40-23)24-16-14-20(2)18-25(24)34/h4-19,30H,3H2,1-2H3/b27-19-/t30-/m1/s1
InChIKeySFQFKXIGQJUPGT-ZHGFHMGHSA-N
MW625.54 g/mol
LogP6.27
Rot. Bonds6

About 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

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 (PubChem CID 124586432) has the molecular formula C33H25BrN2O4S and a molecular weight of 625.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID124586432
Molecular FormulaC33H25BrN2O4S
Molecular Weight625.54 g/mol
Exact Mass624.07
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4Br)o3)c(=O)n2[C@@H]1c1ccccc1
InChIInChI=1S/C33H25BrN2O4S/c1-3-39-32(38)28-29(21-10-6-4-7-11-21)35-33-36(30(28)22-12-8-5-9-13-22)31(37)27(41-33)19-23-15-17-26(40-23)24-16-14-20(2)18-25(24)34/h4-19,30H,3H2,1-2H3/b27-19-/t30-/m1/s1
InChIKeySFQFKXIGQJUPGT-ZHGFHMGHSA-N
XLogP6.27
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.54
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 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,5S)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586627
ethyl (2Z)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207821
ethyl (2E)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21172761
ethyl (2Z,5R)-2-[[5-(4-methyl-2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557035
4-[5-[(Z)-[(5S)-6-ethoxycarbonyl-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-3-methylbenzoic acid
CID 126001578
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
ethyl (2Z,5S)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586519
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-(2-bromo-4-methylphenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21206842
ethyl (2E,5S)-2-[(4,5-dibromofuran-2-yl)methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124535492
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 (2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207413

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc(C)cc4Br)o3)c(=O)n2[C@@H]1c1ccccc1.
What is the InChIKey of 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?
The InChIKey is SFQFKXIGQJUPGT-ZHGFHMGHSA-N. The full InChI is InChI=1S/C33H25BrN2O4S/c1-3-39-32(38)28-29(21-10-6-4-7-11-21)35-33-36(30(28)22-12-8-5-9-13-22)31(37)27(41-33)19-23-15-17-26(40-23)24-16-14-20(2)18-25(24)34/h4-19,30H,3H2,1-2H3/b27-19-/t30-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 625.54 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 124586432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).