ethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C22H18N4O5S — CID 21235754

IUPACethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N4O5S/c1-3-31-21(28)18-13(2)24-22-25(19(18)15-5-4-6-16(12-15)26(29)30)20(27)17(32-22)11-14-7-9-23-10-8-14/h4-12,19H,3H2,1-2H3/b17-11-
InChIKeyCFHABKIEMJSIHL-BOPFTXTBSA-N
MW450.48 g/mol
LogP2.10
Rot. Bonds5

About ethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21235754) has the molecular formula C22H18N4O5S and a molecular weight of 450.48 g/mol. Its IUPAC name is ethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID21235754
Molecular FormulaC22H18N4O5S
Molecular Weight450.48 g/mol
Exact Mass450.10
IUPAC Nameethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H18N4O5S/c1-3-31-21(28)18-13(2)24-22-25(19(18)15-5-4-6-16(12-15)26(29)30)20(27)17(32-22)11-14-7-9-23-10-8-14/h4-12,19H,3H2,1-2H3/b17-11-
InChIKeyCFHABKIEMJSIHL-BOPFTXTBSA-N
XLogP2.10
TPSA116.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 52.10
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'}

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Related Compounds

ethyl (2E)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-[(4-propan-2-ylphenyl)methylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 44537370
ethyl 7-methyl-5-(3-nitrophenyl)-3-oxo-2-(thiophen-2-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2872769
ethyl (2Z,5R)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2254509
ethyl (2Z)-5-(3-methoxyphenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 5345733
ethyl (2Z,5R)-5-(3-methoxyphenyl)-7-methyl-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2241568
ethyl (2E)-2-(furan-2-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 50987994
ethyl (5S)-2-(1,3-benzodioxol-5-ylmethylidene)-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441594
ethyl (2E,5S)-2-[[5-(1-adamantyl)-2-hydroxyphenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126093474
ethyl (5R)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 129441794
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,5R)-2-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylidene]-7-methyl-5-(3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 126097583
ethyl (2E)-5-(2-fluorophenyl)-7-methyl-2-[(3-nitrophenyl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 11947571

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21235754) is ethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccncc3)c(=O)n2C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is CFHABKIEMJSIHL-BOPFTXTBSA-N. The full InChI is InChI=1S/C22H18N4O5S/c1-3-31-21(28)18-13(2)24-22-25(19(18)15-5-4-6-16(12-15)26(29)30)20(27)17(32-22)11-14-7-9-23-10-8-14/h4-12,19H,3H2,1-2H3/b17-11-.
What are the key properties of ethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
ethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 450.48 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-7-methyl-5-(3-nitrophenyl)-3-oxo-2-(pyridin-4-ylmethylidene)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21235754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).