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

C33H24Cl2N2O4S2 — CID 124586847

IUPACethyl (2Z,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C33H24Cl2N2O4S2/c1-3-40-32(39)28-29(19-7-5-4-6-8-19)36-33-37(30(28)20-9-13-23(42-2)14-10-20)31(38)27(43-33)18-22-12-16-26(41-22)24-17-21(34)11-15-25(24)35/h4-18,30H,3H2,1-2H3/b27-18-/t30-/m0/s1
InChIKeyRIARBSAHQUVJPQ-OINPTKSXSA-N
MW647.61 g/mol
LogP7.22
Rot. Bonds7

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

ethyl (2Z,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124586847) has the molecular formula C33H24Cl2N2O4S2 and a molecular weight of 647.61 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124586847
Molecular FormulaC33H24Cl2N2O4S2
Molecular Weight647.61 g/mol
Exact Mass646.06
IUPAC Nameethyl (2Z,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cc(Cl)ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(SC)cc1
InChIInChI=1S/C33H24Cl2N2O4S2/c1-3-40-32(39)28-29(19-7-5-4-6-8-19)36-33-37(30(28)20-9-13-23(42-2)14-10-20)31(38)27(43-33)18-22-12-16-26(41-22)24-17-21(34)11-15-25(24)35/h4-18,30H,3H2,1-2H3/b27-18-/t30-/m0/s1
InChIKeyRIARBSAHQUVJPQ-OINPTKSXSA-N
XLogP7.22
TPSA73.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.61
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

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-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557335
ethyl (2Z,5R)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586842
ethyl (2Z,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557334
ethyl (2Z)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21229221
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 (2Z,5S)-5-(4-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 99652031
ethyl (2E,5R)-2-[[5-(2-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126198095
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
3-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 124557332
4-[5-[(Z)-[(5R)-6-ethoxycarbonyl-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 124557346
ethyl (5R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129445005

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124586847) is ethyl (2Z,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-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(-c4cc(Cl)ccc4Cl)o3)c(=O)n2[C@H]1c1ccc(SC)cc1.
What is the InChIKey of ethyl (2Z,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is RIARBSAHQUVJPQ-OINPTKSXSA-N. The full InChI is InChI=1S/C33H24Cl2N2O4S2/c1-3-40-32(39)28-29(19-7-5-4-6-8-19)36-33-37(30(28)20-9-13-23(42-2)14-10-20)31(38)27(43-33)18-22-12-16-26(41-22)24-17-21(34)11-15-25(24)35/h4-18,30H,3H2,1-2H3/b27-18-/t30-/m0/s1.
What are the key properties of ethyl (2Z,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 647.61 g/mol, XLogP of 7.22, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5S)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124586847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).