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

C26H24Cl2N2O4S — CID 21296489

IUPACdimethyl 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)(c2ccccc2)C(C(=O)OC)C1c1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C26H24Cl2N2O4S/c1-14-20(24(31)33-3)21(23-29-19(13-35-23)15-10-11-17(27)18(28)12-15)22(25(32)34-4)26(2,30-14)16-8-6-5-7-9-16/h5-13,21-22,30H,1-4H3
InChIKeyVFBUZOCLHYSUQK-UHFFFAOYSA-N
MW531.46 g/mol
LogP5.96
Rot. Bonds5

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

dimethyl 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 21296489) has the molecular formula C26H24Cl2N2O4S and a molecular weight of 531.46 g/mol. Its IUPAC name is dimethyl 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID21296489
Molecular FormulaC26H24Cl2N2O4S
Molecular Weight531.46 g/mol
Exact Mass530.08
IUPAC Namedimethyl 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)(c2ccccc2)C(C(=O)OC)C1c1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C26H24Cl2N2O4S/c1-14-20(24(31)33-3)21(23-29-19(13-35-23)15-10-11-17(27)18(28)12-15)22(25(32)34-4)26(2,30-14)16-8-6-5-7-9-16/h5-13,21-22,30H,1-4H3
InChIKeyVFBUZOCLHYSUQK-UHFFFAOYSA-N
XLogP5.96
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.46
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

dimethyl 2,6-dimethyl-4-(4-methyl-1,3-thiazol-2-yl)-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296692
dimethyl 2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;hydrobromide
CID 88647668
chlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296498
dimethyl 4-(4,5-dimethyl-1,3-thiazol-2-yl)-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296464
bicyclo[3.1.0]hexa-1,3,5-trien-2-ol;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296594
dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate;2-fluorobicyclo[3.1.0]hexa-1,3,5-triene
CID 21296518
dimethyl 4-[[4-(4-methoxy-3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296743
diethyl 2,6-dimethyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 70415168
dimethyl 4-[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296796
dimethyl 2-[4-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-2,6-dimethyl-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 70415380
methyl 2-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoate
CID 174727553
dimethyl 2,6-dimethyl-2-(4-methyl-5-phenyl-1,3-thiazol-2-yl)-4-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 70414937

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 21296489) is dimethyl 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)(c2ccccc2)C(C(=O)OC)C1c1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of dimethyl 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is VFBUZOCLHYSUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O4S/c1-14-20(24(31)33-3)21(23-29-19(13-35-23)15-10-11-17(27)18(28)12-15)22(25(32)34-4)26(2,30-14)16-8-6-5-7-9-16/h5-13,21-22,30H,1-4H3.
What are the key properties of dimethyl 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
dimethyl 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 531.46 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]-2,6-dimethyl-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 21296489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).