diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C28H27N3O6S — CID 21296562

IUPACdiethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1-c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C28H27N3O6S/c1-5-36-27(32)23-16(3)29-17(4)24(28(33)37-6-2)25(23)20-9-7-8-10-21(20)26-30-22(15-38-26)18-11-13-19(14-12-18)31(34)35/h7-15,25,29H,5-6H2,1-4H3
InChIKeyLILYLLSHFAAFNL-UHFFFAOYSA-N
MW533.61 g/mol
LogP5.75
Rot. Bonds8

About diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 21296562) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID21296562
Molecular FormulaC28H27N3O6S
Molecular Weight533.61 g/mol
Exact Mass533.16
IUPAC Namediethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1-c1nc(-c2ccc([N+](=O)[O-])cc2)cs1
InChIInChI=1S/C28H27N3O6S/c1-5-36-27(32)23-16(3)29-17(4)24(28(33)37-6-2)25(23)20-9-7-8-10-21(20)26-30-22(15-38-26)18-11-13-19(14-12-18)31(34)35/h7-15,25,29H,5-6H2,1-4H3
InChIKeyLILYLLSHFAAFNL-UHFFFAOYSA-N
XLogP5.75
TPSA120.66 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 55.75
H-Bond Donors ≤ 51
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

diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296810
diethyl 4-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296666
diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414144
diethyl 4-[2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414733
dimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296731
dimethyl 4-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70415150
diethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414237
ethyl 2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]acetate
CID 16960560
diethyl 2,6-dimethyl-4-[2-(4-pyridin-4-yl-1,3-thiazol-2-yl)phenyl]-3,4-dihydropyridine-3,5-dicarboxylate
CID 54068366
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
diethyl 4-[3-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70415718
ethyl 5-[2-(4-nitrophenyl)phenyl]-2H-triazole-4-carboxylate
CID 169401656

Frequently Asked Questions

What is the IUPAC name of diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 21296562) is diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1-c1nc(-c2ccc([N+](=O)[O-])cc2)cs1.
What is the InChIKey of diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LILYLLSHFAAFNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-5-36-27(32)23-16(3)29-17(4)24(28(33)37-6-2)25(23)20-9-7-8-10-21(20)26-30-22(15-38-26)18-11-13-19(14-12-18)31(34)35/h7-15,25,29H,5-6H2,1-4H3.
What are the key properties of diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 533.61 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 21296562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).