methyl (2Z)-2-[(3-methoxycarbonylphenyl)hydrazinylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H22N4O6S — CID 172877166

IUPACmethyl (2Z)-2-[(3-methoxycarbonylphenyl)hydrazinylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2S/C(=N\Nc3cccc(C(=O)OC)c3)C(=O)N2C1c1ccc(OC)cc1
InChIInChI=1S/C24H22N4O6S/c1-13-18(23(31)34-4)19(14-8-10-17(32-2)11-9-14)28-21(29)20(35-24(28)25-13)27-26-16-7-5-6-15(12-16)22(30)33-3/h5-12,19,26H,1-4H3/b27-20-
InChIKeyXYSPSEVPSSZNCX-OOAXWGSJSA-N
MW494.53 g/mol
LogP3.34
Rot. Bonds6

About methyl (2Z)-2-[(3-methoxycarbonylphenyl)hydrazinylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

methyl (2Z)-2-[(3-methoxycarbonylphenyl)hydrazinylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 172877166) has the molecular formula C24H22N4O6S and a molecular weight of 494.53 g/mol. Its IUPAC name is methyl (2Z)-2-[(3-methoxycarbonylphenyl)hydrazinylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Namemethyl (2Z)-2-[(3-methoxycarbonylphenyl)hydrazinylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
PubChem CID172877166
Molecular FormulaC24H22N4O6S
Molecular Weight494.53 g/mol
Exact Mass494.13
IUPAC Namemethyl (2Z)-2-[(3-methoxycarbonylphenyl)hydrazinylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
SMILESCOC(=O)C1=C(C)N=C2S/C(=N\Nc3cccc(C(=O)OC)c3)C(=O)N2C1c1ccc(OC)cc1
InChIInChI=1S/C24H22N4O6S/c1-13-18(23(31)34-4)19(14-8-10-17(32-2)11-9-14)28-21(29)20(35-24(28)25-13)27-26-16-7-5-6-15(12-16)22(30)33-3/h5-12,19,26H,1-4H3/b27-20-
InChIKeyXYSPSEVPSSZNCX-OOAXWGSJSA-N
XLogP3.34
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.53
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (2Z)-2-[(3-methoxycarbonylphenyl)hydrazinylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

methyl (2S,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 7014667
methyl 2-(dimethylcarbamoyl)-5-(4-methoxyphenyl)-3,7-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4216304
(2Z)-7-methyl-6-(methylperoxymethyl)-5-phenyl-2-[(3,4,5-trimethoxyphenyl)hydrazinylidene]-5H-[1,3]thiazolo[3,2-a]pyrimidin-3-one
CID 172877397
methyl (2R,5R)-2-[(4-bromophenyl)methyl]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 1372627
methyl 3-[3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-2-(4-methoxyphenyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108665725
methyl 3-acetyloxy-5-(4-methoxyphenyl)-7-methyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2815073
methyl 3-[(3E)-3-[hydroxy-(3-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665690
methyl 3-[4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108665703
methyl 2-methyl-4-phenyl-4H-pyrimido[2,1-b][1,3]benzothiazole-3-carboxylate
CID 66572364
methyl 3-[(3E)-3-[(3,4-dichlorophenyl)-hydroxymethylidene]-2-(4-methoxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzoate
CID 108665689
2-methoxyethyl (2R,5R)-2-ethyl-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2053420
methyl 2-[(3-bromophenyl)methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 3573529

Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[(3-methoxycarbonylphenyl)hydrazinylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The IUPAC name of methyl (2Z)-2-[(3-methoxycarbonylphenyl)hydrazinylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 172877166) is methyl (2Z)-2-[(3-methoxycarbonylphenyl)hydrazinylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.
What is the SMILES notation for methyl (2Z)-2-[(3-methoxycarbonylphenyl)hydrazinylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The canonical SMILES for methyl (2Z)-2-[(3-methoxycarbonylphenyl)hydrazinylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is COC(=O)C1=C(C)N=C2S/C(=N\Nc3cccc(C(=O)OC)c3)C(=O)N2C1c1ccc(OC)cc1.
What is the InChIKey of methyl (2Z)-2-[(3-methoxycarbonylphenyl)hydrazinylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
The InChIKey is XYSPSEVPSSZNCX-OOAXWGSJSA-N. The full InChI is InChI=1S/C24H22N4O6S/c1-13-18(23(31)34-4)19(14-8-10-17(32-2)11-9-14)28-21(29)20(35-24(28)25-13)27-26-16-7-5-6-15(12-16)22(30)33-3/h5-12,19,26H,1-4H3/b27-20-.
What are the key properties of methyl (2Z)-2-[(3-methoxycarbonylphenyl)hydrazinylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?
methyl (2Z)-2-[(3-methoxycarbonylphenyl)hydrazinylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 494.53 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[(3-methoxycarbonylphenyl)hydrazinylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 172877166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).