ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H23ClN2O4S — CID 2256578

IUPACethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C28H23ClN2O4S/c1-4-34-27(33)24-17(3)30-28-31(25(24)19-7-5-16(2)6-8-19)26(32)23(36-28)15-21-13-14-22(35-21)18-9-11-20(29)12-10-18/h5-15,25H,4H2,1-3H3/b23-15-/t25-/m1/s1
InChIKeyUOHZKPKHBNTYCB-LWUPDDLQSA-N
MW519.02 g/mol
LogP5.02
Rot. Bonds5

About ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2256578) has the molecular formula C28H23ClN2O4S and a molecular weight of 519.02 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID2256578
Molecular FormulaC28H23ClN2O4S
Molecular Weight519.02 g/mol
Exact Mass518.11
IUPAC Nameethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@@H]1c1ccc(C)cc1
InChIInChI=1S/C28H23ClN2O4S/c1-4-34-27(33)24-17(3)30-28-31(25(24)19-7-5-16(2)6-8-19)26(32)23(36-28)15-21-13-14-22(35-21)18-9-11-20(29)12-10-18/h5-15,25H,4H2,1-3H3/b23-15-/t25-/m1/s1
InChIKeyUOHZKPKHBNTYCB-LWUPDDLQSA-N
XLogP5.02
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.02
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2293759
ethyl (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(4-iodophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124599284
ethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2860982
ethyl 2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2861763
ethyl 7-methyl-2-[[5-(4-methylphenyl)furan-2-yl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 72522873
2-methoxyethyl 5-(4-chlorophenyl)-2-[[5-(4-ethoxycarbonylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4575548
2-chloro-5-[5-[(E)-[(5S)-5-(4-chlorophenyl)-6-ethoxycarbonyl-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 2258877
ethyl (2Z,5S)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2256181
2-chloro-5-[5-[[(5R)-6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 129441654
ethyl (5S)-5-(4-chlorophenyl)-7-methyl-2-[(5-methylfuran-2-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 999081
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
2-chloro-4-[5-[(Z)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 2208206

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2256578) is ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)cc4)o3)c(=O)n2[C@@H]1c1ccc(C)cc1.
What is the InChIKey of ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is UOHZKPKHBNTYCB-LWUPDDLQSA-N. The full InChI is InChI=1S/C28H23ClN2O4S/c1-4-34-27(33)24-17(3)30-28-31(25(24)19-7-5-16(2)6-8-19)26(32)23(36-28)15-21-13-14-22(35-21)18-9-11-20(29)12-10-18/h5-15,25H,4H2,1-3H3/b23-15-/t25-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 519.02 g/mol, XLogP of 5.02, 5 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-(4-chlorophenyl)furan-2-yl]methylidene]-7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2256578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).