dimethyl 4-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C25H26N4O8S — CID 24823888

IUPACdimethyl 4-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2c(OC)ccc(OC)c2[N+](=O)[O-])nc2sc(C)cn12
InChIInChI=1S/C25H26N4O8S/c1-11-10-28-22(19-16(23(30)36-6)12(2)26-13(3)17(19)24(31)37-7)20(27-25(28)38-11)18-14(34-4)8-9-15(35-5)21(18)29(32)33/h8-10,19,26H,1-7H3
InChIKeyJELIJKXCWLEFHL-UHFFFAOYSA-N
MW542.57 g/mol
LogP3.88
Rot. Bonds7

About dimethyl 4-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 24823888) has the molecular formula C25H26N4O8S and a molecular weight of 542.57 g/mol. Its IUPAC name is dimethyl 4-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID24823888
Molecular FormulaC25H26N4O8S
Molecular Weight542.57 g/mol
Exact Mass542.15
IUPAC Namedimethyl 4-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2c(OC)ccc(OC)c2[N+](=O)[O-])nc2sc(C)cn12
InChIInChI=1S/C25H26N4O8S/c1-11-10-28-22(19-16(23(30)36-6)12(2)26-13(3)17(19)24(31)37-7)20(27-25(28)38-11)18-14(34-4)8-9-15(35-5)21(18)29(32)33/h8-10,19,26H,1-7H3
InChIKeyJELIJKXCWLEFHL-UHFFFAOYSA-N
XLogP3.88
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.57
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 24823888) is dimethyl 4-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2c(OC)ccc(OC)c2[N+](=O)[O-])nc2sc(C)cn12.
What is the InChIKey of dimethyl 4-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is JELIJKXCWLEFHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O8S/c1-11-10-28-22(19-16(23(30)36-6)12(2)26-13(3)17(19)24(31)37-7)20(27-25(28)38-11)18-14(34-4)8-9-15(35-5)21(18)29(32)33/h8-10,19,26H,1-7H3.
What are the key properties of dimethyl 4-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 542.57 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[6-(3,6-dimethoxy-2-nitrophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 24823888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).