chlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

C26H27ClN2O4S — CID 21296498

IUPACchlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)(c2ccccc2)C(C(=O)OC)C1c1nccs1.Clc1ccccc1
InChIInChI=1S/C20H22N2O4S.C6H5Cl/c1-12-14(18(23)25-3)15(17-21-10-11-27-17)16(19(24)26-4)20(2,22-12)13-8-6-5-7-9-13;7-6-4-2-1-3-5-6/h5-11,15-16,22H,1-4H3;1-5H
InChIKeyPRXJYMPLRUQPFN-UHFFFAOYSA-N
MW499.03 g/mol
LogP5.32
Rot. Bonds4

About chlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

chlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (PubChem CID 21296498) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is chlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namechlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
PubChem CID21296498
Molecular FormulaC26H27ClN2O4S
Molecular Weight499.03 g/mol
Exact Mass498.14
IUPAC Namechlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)(c2ccccc2)C(C(=O)OC)C1c1nccs1.Clc1ccccc1
InChIInChI=1S/C20H22N2O4S.C6H5Cl/c1-12-14(18(23)25-3)15(17-21-10-11-27-17)16(19(24)26-4)20(2,22-12)13-8-6-5-7-9-13;7-6-4-2-1-3-5-6/h5-11,15-16,22H,1-4H3;1-5H
InChIKeyPRXJYMPLRUQPFN-UHFFFAOYSA-N
XLogP5.32
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.03
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
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-4-(4-methyl-1,3-thiazol-2-yl)-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296692
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
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
dimethyl 2,6-dimethyl-4-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296609
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
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
diethyl 2,6-dimethyl-4-[methylcarbamoyl(1,3-thiazol-2-yl)amino]-2-phenyl-3,4-dihydro-1H-pyridine-3,5-dicarboxylate
CID 21296783
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-(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
benzyl 5-acetyl-2,6-dimethyl-2-pyridin-3-yl-4-thieno[2,3-b]pyridin-3-yl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 154639759

Frequently Asked Questions

What is the IUPAC name of chlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The IUPAC name of chlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate (CID 21296498) is chlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for chlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The canonical SMILES for chlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)(c2ccccc2)C(C(=O)OC)C1c1nccs1.Clc1ccccc1.
What is the InChIKey of chlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
The InChIKey is PRXJYMPLRUQPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S.C6H5Cl/c1-12-14(18(23)25-3)15(17-21-10-11-27-17)16(19(24)26-4)20(2,22-12)13-8-6-5-7-9-13;7-6-4-2-1-3-5-6/h5-11,15-16,22H,1-4H3;1-5H.
What are the key properties of chlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate?
chlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate has a molecular weight of 499.03 g/mol, XLogP of 5.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;dimethyl 2,6-dimethyl-2-phenyl-4-(1,3-thiazol-2-yl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 21296498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).