prop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H19N3O5S — CID 129432254

IUPACprop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1
InChIInChI=1S/C24H19N3O5S/c1-3-13-32-23(29)20-15(2)25-24-26(21(20)17-7-5-4-6-8-17)22(28)19(33-24)14-16-9-11-18(12-10-16)27(30)31/h3-12,14,21H,1,13H2,2H3/t21-/m0/s1
InChIKeyWIINXQKAHSNBCA-NRFANRHFSA-N
MW461.50 g/mol
LogP2.87
Rot. Bonds6

About prop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129432254) has the molecular formula C24H19N3O5S and a molecular weight of 461.50 g/mol. Its IUPAC name is prop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID129432254
Molecular FormulaC24H19N3O5S
Molecular Weight461.50 g/mol
Exact Mass461.10
IUPAC Nameprop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1
InChIInChI=1S/C24H19N3O5S/c1-3-13-32-23(29)20-15(2)25-24-26(21(20)17-7-5-4-6-8-17)22(28)19(33-24)14-16-9-11-18(12-10-16)27(30)31/h3-12,14,21H,1,13H2,2H3/t21-/m0/s1
InChIKeyWIINXQKAHSNBCA-NRFANRHFSA-N
XLogP2.87
TPSA103.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3692255
prop-2-enyl 2-benzylidene-5-(4-chlorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 23910737
ethyl (2E)-2-benzylidene-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5334088
prop-2-enyl 5-(4-methoxycarbonylphenyl)-2-[(4-methoxycarbonylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5117379
methyl (2Z,5R)-7-methyl-2-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124553314
prop-2-enyl (2Z)-5-(4-butoxy-3-methoxyphenyl)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6119935
2-[(E)-[(5S)-6-ethoxycarbonyl-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-2-ylidene]methyl]-4-nitrophenolate
CID 2140281
ethyl (2E,5S)-2-[(4-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2140268
methyl (2Z)-7-methyl-3-oxo-5-phenyl-2-[(4-prop-2-enoxyphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 6058492
prop-2-enyl (5S)-2-[(2-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129444159
prop-2-enyl 2-(furan-2-ylmethylidene)-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3796940
(2E,5S)-7-methyl-5-(4-methylphenyl)-2-[(4-nitrophenyl)methylidene]-3-oxo-N-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxamide
CID 35793192

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129432254) is prop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@H]1c1ccccc1.
What is the InChIKey of prop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is WIINXQKAHSNBCA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19N3O5S/c1-3-13-32-23(29)20-15(2)25-24-26(21(20)17-7-5-4-6-8-17)22(28)19(33-24)14-16-9-11-18(12-10-16)27(30)31/h3-12,14,21H,1,13H2,2H3/t21-/m0/s1.
What are the key properties of prop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
prop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 461.50 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (5S)-7-methyl-2-[(4-nitrophenyl)methylidene]-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129432254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).