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

C35H29N3O6S — CID 124557266

IUPACethyl (2Z,5R)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C35H29N3O6S/c1-4-43-34(40)30-31(23-9-6-5-7-10-23)36-35-37(32(30)24-15-13-22(14-16-24)21(2)3)33(39)29(45-35)20-27-17-18-28(44-27)25-11-8-12-26(19-25)38(41)42/h5-21,32H,4H2,1-3H3/b29-20-/t32-/m1/s1
InChIKeySRYZQXWUNABTLQ-LLXISZFLSA-N
MW619.70 g/mol
LogP6.23
Rot. Bonds8

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

ethyl (2Z,5R)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124557266) has the molecular formula C35H29N3O6S and a molecular weight of 619.70 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z,5R)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID124557266
Molecular FormulaC35H29N3O6S
Molecular Weight619.70 g/mol
Exact Mass619.18
IUPAC Nameethyl (2Z,5R)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1
InChIInChI=1S/C35H29N3O6S/c1-4-43-34(40)30-31(23-9-6-5-7-10-23)36-35-37(32(30)24-15-13-22(14-16-24)21(2)3)33(39)29(45-35)20-27-17-18-28(44-27)25-11-8-12-26(19-25)38(41)42/h5-21,32H,4H2,1-3H3/b29-20-/t32-/m1/s1
InChIKeySRYZQXWUNABTLQ-LLXISZFLSA-N
XLogP6.23
TPSA116.94 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.70
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

ethyl (2Z)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207629
ethyl (2Z,5S)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557084
ethyl (2Z,5S)-2-[[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586755
ethyl (2Z)-5-(4-methylsulfanylphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207703
ethyl (2Z,5R)-2-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557432
3-[5-[(Z)-[6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 6156050
3-[5-[(E)-[6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 17387070
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,5S)-5-(3,4-dimethoxyphenyl)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124586689
ethyl (2Z)-2-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 21207596
4-[5-[(E)-[(5S)-6-ethoxycarbonyl-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]furan-2-yl]benzoic acid
CID 98453433
ethyl (2Z,5S)-5-(4-fluorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124557225

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z,5R)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124557266) is ethyl (2Z,5R)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z,5R)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z,5R)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4cccc([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl (2Z,5R)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is SRYZQXWUNABTLQ-LLXISZFLSA-N. The full InChI is InChI=1S/C35H29N3O6S/c1-4-43-34(40)30-31(23-9-6-5-7-10-23)36-35-37(32(30)24-15-13-22(14-16-24)21(2)3)33(39)29(45-35)20-27-17-18-28(44-27)25-11-8-12-26(19-25)38(41)42/h5-21,32H,4H2,1-3H3/b29-20-/t32-/m1/s1.
What are the key properties of ethyl (2Z,5R)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z,5R)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 619.70 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,5R)-2-[[5-(3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124557266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).