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

C24H23ClN4O8S — CID 24823080

IUPACdimethyl 4-[2-chloro-6-(2,5-dimethoxy-4-nitrophenyl)imidazo[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(-c2cc(OC)c([N+](=O)[O-])cc2OC)nc2sc(Cl)cn12
InChIInChI=1S/C24H23ClN4O8S/c1-10-17(22(30)36-5)19(18(11(2)26-10)23(31)37-6)21-20(27-24-28(21)9-16(25)38-24)12-7-15(35-4)13(29(32)33)8-14(12)34-3/h7-9,19,26H,1-6H3
InChIKeyVRMZMKBUACAYKG-UHFFFAOYSA-N
MW562.99 g/mol
LogP4.22
Rot. Bonds7

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

dimethyl 4-[2-chloro-6-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 24823080) has the molecular formula C24H23ClN4O8S and a molecular weight of 562.99 g/mol. Its IUPAC name is dimethyl 4-[2-chloro-6-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[2-chloro-6-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID24823080
Molecular FormulaC24H23ClN4O8S
Molecular Weight562.99 g/mol
Exact Mass562.09
IUPAC Namedimethyl 4-[2-chloro-6-(2,5-dimethoxy-4-nitrophenyl)imidazo[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(-c2cc(OC)c([N+](=O)[O-])cc2OC)nc2sc(Cl)cn12
InChIInChI=1S/C24H23ClN4O8S/c1-10-17(22(30)36-5)19(18(11(2)26-10)23(31)37-6)21-20(27-24-28(21)9-16(25)38-24)12-7-15(35-4)13(29(32)33)8-14(12)34-3/h7-9,19,26H,1-6H3
InChIKeyVRMZMKBUACAYKG-UHFFFAOYSA-N
XLogP4.22
TPSA143.53 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.99
LogP ≤ 54.22
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'}

Analyze dimethyl 4-[2-chloro-6-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-chloro-6-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[2-chloro-6-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 24823080) is dimethyl 4-[2-chloro-6-(2,5-dimethoxy-4-nitrophenyl)imidazo[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-[2-chloro-6-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[2-chloro-6-(2,5-dimethoxy-4-nitrophenyl)imidazo[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(-c2cc(OC)c([N+](=O)[O-])cc2OC)nc2sc(Cl)cn12.
What is the InChIKey of dimethyl 4-[2-chloro-6-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VRMZMKBUACAYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O8S/c1-10-17(22(30)36-5)19(18(11(2)26-10)23(31)37-6)21-20(27-24-28(21)9-16(25)38-24)12-7-15(35-4)13(29(32)33)8-14(12)34-3/h7-9,19,26H,1-6H3.
What are the key properties of dimethyl 4-[2-chloro-6-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[2-chloro-6-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 562.99 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-chloro-6-(2,5-dimethoxy-4-nitrophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 24823080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).