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

C33H24BrClN2O5S — CID 126008889

IUPACethyl (2Z,5S)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-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(Br)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C33H24BrClN2O5S/c1-3-41-32(39)28-29(19-7-5-4-6-8-19)36-33-37(30(28)20-9-12-22(40-2)13-10-20)31(38)27(43-33)18-23-14-16-26(42-23)21-11-15-24(34)25(35)17-21/h4-18,30H,3H2,1-2H3/b27-18-/t30-/m0/s1
InChIKeyZMSQVFQCQIVXGW-OINPTKSXSA-N
MW675.99 g/mol
LogP6.62
Rot. Bonds7

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

ethyl (2Z,5S)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126008889) has the molecular formula C33H24BrClN2O5S and a molecular weight of 675.99 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5S)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126008889
Molecular FormulaC33H24BrClN2O5S
Molecular Weight675.99 g/mol
Exact Mass674.03
IUPAC Nameethyl (2Z,5S)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-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(Br)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C33H24BrClN2O5S/c1-3-41-32(39)28-29(19-7-5-4-6-8-19)36-33-37(30(28)20-9-12-22(40-2)13-10-20)31(38)27(43-33)18-23-14-16-26(42-23)21-11-15-24(34)25(35)17-21/h4-18,30H,3H2,1-2H3/b27-18-/t30-/m0/s1
InChIKeyZMSQVFQCQIVXGW-OINPTKSXSA-N
XLogP6.62
TPSA83.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.99
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-chloro-5-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 124601937
ethyl (2Z)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207432
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 (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,5R)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586706
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-bromophenyl)furan-2-yl]methylidene]-5-(4-chlorophenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586406
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,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(3-bromo-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126003103
ethyl (2Z,5R)-2-[[5-(4-chloro-3-methoxycarbonylphenyl)furan-2-yl]methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126002472
2-chloro-4-[5-[(Z)-[(5S)-6-ethoxycarbonyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 2721506
ethyl (2Z,5R)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98470980

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5S)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126008889) is ethyl (2Z,5S)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-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-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5S)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-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(Br)c(Cl)c4)o3)c(=O)n2[C@H]1c1ccc(OC)cc1.
What is the InChIKey of ethyl (2Z,5S)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is ZMSQVFQCQIVXGW-OINPTKSXSA-N. The full InChI is InChI=1S/C33H24BrClN2O5S/c1-3-41-32(39)28-29(19-7-5-4-6-8-19)36-33-37(30(28)20-9-12-22(40-2)13-10-20)31(38)27(43-33)18-23-14-16-26(42-23)21-11-15-24(34)25(35)17-21/h4-18,30H,3H2,1-2H3/b27-18-/t30-/m0/s1.
What are the key properties of ethyl (2Z,5S)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5S)-2-[[5-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 675.99 g/mol, XLogP of 6.62, 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-(4-bromo-3-chlorophenyl)furan-2-yl]methylidene]-5-(4-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126008889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).