dimethyl 3-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate

C26H26N2O6S — CID 70415144

IUPACdimethyl 3-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)C(C(=O)OC)(c2nc(-c3ccc(O)c(O)c3)cs2)C1c1ccccc1
InChIInChI=1S/C26H26N2O6S/c1-14-21(23(31)33-3)22(16-8-6-5-7-9-16)26(15(2)27-14,25(32)34-4)24-28-18(13-35-24)17-10-11-19(29)20(30)12-17/h5-13,15,22,27,29-30H,1-4H3
InChIKeyLCUZUAUGVKINLM-UHFFFAOYSA-N
MW494.57 g/mol
LogP3.85
Rot. Bonds5

About dimethyl 3-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate

dimethyl 3-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 70415144) has the molecular formula C26H26N2O6S and a molecular weight of 494.57 g/mol. Its IUPAC name is dimethyl 3-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID70415144
Molecular FormulaC26H26N2O6S
Molecular Weight494.57 g/mol
Exact Mass494.15
IUPAC Namedimethyl 3-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)C(C(=O)OC)(c2nc(-c3ccc(O)c(O)c3)cs2)C1c1ccccc1
InChIInChI=1S/C26H26N2O6S/c1-14-21(23(31)33-3)22(16-8-6-5-7-9-16)26(15(2)27-14,25(32)34-4)24-28-18(13-35-24)17-10-11-19(29)20(30)12-17/h5-13,15,22,27,29-30H,1-4H3
InChIKeyLCUZUAUGVKINLM-UHFFFAOYSA-N
XLogP3.85
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 3-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 70415144) is dimethyl 3-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 3-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)C(C(=O)OC)(c2nc(-c3ccc(O)c(O)c3)cs2)C1c1ccccc1.
What is the InChIKey of dimethyl 3-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is LCUZUAUGVKINLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O6S/c1-14-21(23(31)33-3)22(16-8-6-5-7-9-16)26(15(2)27-14,25(32)34-4)24-28-18(13-35-24)17-10-11-19(29)20(30)12-17/h5-13,15,22,27,29-30H,1-4H3.
What are the key properties of dimethyl 3-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate?
dimethyl 3-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 494.57 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-[4-(3,4-dihydroxyphenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-2,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 70415144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).