ethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H21N3O7S — CID 126188584

IUPACethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3O)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21N3O7S/c1-4-34-23(31)20-13(3)25-24-26(21(20)15-6-5-12(2)17(9-15)27(32)33)22(30)19(35-24)10-14-7-8-16(28)11-18(14)29/h5-11,21,28-29H,4H2,1-3H3/b19-10+/t21-/m1/s1
InChIKeyJVCHYVCBUMNTEX-IDQDRXHYSA-N
MW495.51 g/mol
LogP2.43
Rot. Bonds5

About ethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126188584) has the molecular formula C24H21N3O7S and a molecular weight of 495.51 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID126188584
Molecular FormulaC24H21N3O7S
Molecular Weight495.51 g/mol
Exact Mass495.11
IUPAC Nameethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3O)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C24H21N3O7S/c1-4-34-23(31)20-13(3)25-24-26(21(20)15-6-5-12(2)17(9-15)27(32)33)22(30)19(35-24)10-14-7-8-16(28)11-18(14)29/h5-11,21,28-29H,4H2,1-3H3/b19-10+/t21-/m1/s1
InChIKeyJVCHYVCBUMNTEX-IDQDRXHYSA-N
XLogP2.43
TPSA144.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 52.43
H-Bond Donors ≤ 52
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'}

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Related Compounds

ethyl (2E,5R)-2-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126168376
ethyl (2E,5R)-2-[(4-hydroxy-3,5-diiodophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126150071
ethyl (2E,5S)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126152216
ethyl (2E,5S)-2-(1H-indol-3-ylmethylidene)-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126364724
ethyl (2E,5S)-2-[(2,5-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126360302
ethyl (2E,5R)-2-[(3,5-dibromo-4-methylphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126187542
ethyl (2E,5R)-2-[[4-(dimethylamino)phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126372414
ethyl (2E,5S)-2-[(4-chloro-3-nitrophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124555174
ethyl (2E,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126189033
ethyl (2E,5S)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126358434
ethyl 2-[[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3453313
ethyl (2E,5S)-2-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 124587452

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126188584) is ethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(O)cc3O)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is JVCHYVCBUMNTEX-IDQDRXHYSA-N. The full InChI is InChI=1S/C24H21N3O7S/c1-4-34-23(31)20-13(3)25-24-26(21(20)15-6-5-12(2)17(9-15)27(32)33)22(30)19(35-24)10-14-7-8-16(28)11-18(14)29/h5-11,21,28-29H,4H2,1-3H3/b19-10+/t21-/m1/s1.
What are the key properties of ethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 495.51 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,5R)-2-[(2,4-dihydroxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126188584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).