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

C31H21BrClN3O7S — CID 126339806

IUPACethyl (2Z,5R)-5-[5-(4-bromophenyl)furan-2-yl]-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C31H21BrClN3O7S/c1-3-41-30(38)27-16(2)34-31-35(28(27)25-13-12-23(43-25)17-4-7-19(32)8-5-17)29(37)26(44-31)15-20-9-11-24(42-20)18-6-10-21(33)22(14-18)36(39)40/h4-15,28H,3H2,1-2H3/b26-15-/t28-/m0/s1
InChIKeyKZWLEIYZOVPDMS-ZJTZAHLKSA-N
MW694.95 g/mol
LogP6.64
Rot. Bonds7

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

ethyl (2Z,5R)-5-[5-(4-bromophenyl)furan-2-yl]-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126339806) has the molecular formula C31H21BrClN3O7S and a molecular weight of 694.95 g/mol. Its IUPAC name is ethyl (2Z,5R)-5-[5-(4-bromophenyl)furan-2-yl]-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-5-[5-(4-bromophenyl)furan-2-yl]-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126339806
Molecular FormulaC31H21BrClN3O7S
Molecular Weight694.95 g/mol
Exact Mass693.00
IUPAC Nameethyl (2Z,5R)-5-[5-(4-bromophenyl)furan-2-yl]-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(Cl)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C31H21BrClN3O7S/c1-3-41-30(38)27-16(2)34-31-35(28(27)25-13-12-23(43-25)17-4-7-19(32)8-5-17)29(37)26(44-31)15-20-9-11-24(42-20)18-6-10-21(33)22(14-18)36(39)40/h4-15,28H,3H2,1-2H3/b26-15-/t28-/m0/s1
InChIKeyKZWLEIYZOVPDMS-ZJTZAHLKSA-N
XLogP6.64
TPSA130.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.95
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

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Related Compounds

ethyl (2E,5S)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2285943
ethyl (2E,5S)-5-(5-bromo-2-methoxyphenyl)-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126045332
ethyl (2E,5S)-5-(2-chlorophenyl)-7-methyl-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98125136
5-[5-[(E)-[(5R)-6-acetyl-5-[5-(4-bromophenyl)furan-2-yl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]-2-chlorobenzoic acid
CID 126342820
ethyl (2E,5R)-5-(4-fluorophenyl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 98141680
2-chloro-4-[5-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 126153637
ethyl (2Z,5S)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2255471
ethyl (2Z,5R)-5-(4-bromophenyl)-7-methyl-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126002047
ethyl (5R)-5-(2-chlorophenyl)-2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129442262
ethyl (2Z)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5343864
ethyl (2Z,5R)-5-(3,4-dimethoxyphenyl)-7-methyl-2-[[5-(4-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2298019
ethyl (2Z,5R)-5-(4-bromophenyl)-2-[[5-(2,5-dichlorophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126007632

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-5-[5-(4-bromophenyl)furan-2-yl]-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-5-[5-(4-bromophenyl)furan-2-yl]-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126339806) is ethyl (2Z,5R)-5-[5-(4-bromophenyl)furan-2-yl]-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-5-[5-(4-bromophenyl)furan-2-yl]-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-5-[5-(4-bromophenyl)furan-2-yl]-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-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)c([N+](=O)[O-])c4)o3)c(=O)n2[C@H]1c1ccc(-c2ccc(Br)cc2)o1.
What is the InChIKey of ethyl (2Z,5R)-5-[5-(4-bromophenyl)furan-2-yl]-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is KZWLEIYZOVPDMS-ZJTZAHLKSA-N. The full InChI is InChI=1S/C31H21BrClN3O7S/c1-3-41-30(38)27-16(2)34-31-35(28(27)25-13-12-23(43-25)17-4-7-19(32)8-5-17)29(37)26(44-31)15-20-9-11-24(42-20)18-6-10-21(33)22(14-18)36(39)40/h4-15,28H,3H2,1-2H3/b26-15-/t28-/m0/s1.
What are the key properties of ethyl (2Z,5R)-5-[5-(4-bromophenyl)furan-2-yl]-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-5-[5-(4-bromophenyl)furan-2-yl]-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 694.95 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-5-[5-(4-bromophenyl)furan-2-yl]-2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126339806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).