ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C33H22Cl2N2O6S — CID 99681960

IUPACethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]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(-c4ccc(Cl)cc4Cl)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C33H22Cl2N2O6S/c1-2-40-32(39)28-29(18-6-4-3-5-7-18)36-33-37(30(28)19-8-12-25-26(14-19)42-17-41-25)31(38)27(44-33)16-21-10-13-24(43-21)22-11-9-20(34)15-23(22)35/h3-16,30H,2,17H2,1H3/b27-16+/t30-/m1/s1
InChIKeyGUNLYFLYUFZVTB-CWPZDHDOSA-N
MW645.52 g/mol
LogP6.23
Rot. Bonds6

About ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99681960) has the molecular formula C33H22Cl2N2O6S and a molecular weight of 645.52 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID99681960
Molecular FormulaC33H22Cl2N2O6S
Molecular Weight645.52 g/mol
Exact Mass644.06
IUPAC Nameethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]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(-c4ccc(Cl)cc4Cl)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
InChIInChI=1S/C33H22Cl2N2O6S/c1-2-40-32(39)28-29(18-6-4-3-5-7-18)36-33-37(30(28)19-8-12-25-26(14-19)42-17-41-25)31(38)27(44-33)16-21-10-13-24(43-21)22-11-9-20(34)15-23(22)35/h3-16,30H,2,17H2,1H3/b27-16+/t30-/m1/s1
InChIKeyGUNLYFLYUFZVTB-CWPZDHDOSA-N
XLogP6.23
TPSA92.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.52
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-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)-5-(1,3-benzodioxol-5-yl)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207653
ethyl (2E,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(5-chloro-2-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126198700
ethyl (2Z,5S)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98053754
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5290904
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
4-[5-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 98453438
3-[5-[(E)-[(5S)-5-(1,3-benzodioxol-5-yl)-6-ethoxycarbonyl-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 98094323
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207697
ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4097651
ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207651
ethyl (2Z)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207806
ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444561

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99681960) is ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]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(-c4ccc(Cl)cc4Cl)o3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2.
What is the InChIKey of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is GUNLYFLYUFZVTB-CWPZDHDOSA-N. The full InChI is InChI=1S/C33H22Cl2N2O6S/c1-2-40-32(39)28-29(18-6-4-3-5-7-18)36-33-37(30(28)19-8-12-25-26(14-19)42-17-41-25)31(38)27(44-33)16-21-10-13-24(43-21)22-11-9-20(34)15-23(22)35/h3-16,30H,2,17H2,1H3/b27-16+/t30-/m1/s1.
What are the key properties of ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 645.52 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99681960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).