diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C28H27ClN2O4S — CID 70414144

IUPACdiethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1-c1nc(-c2cccc(Cl)c2)cs1
InChIInChI=1S/C28H27ClN2O4S/c1-5-34-27(32)23-16(3)30-17(4)24(28(33)35-6-2)25(23)20-12-7-8-13-21(20)26-31-22(15-36-26)18-10-9-11-19(29)14-18/h7-15,25,30H,5-6H2,1-4H3
InChIKeyNUHXYUNCKLTVRE-UHFFFAOYSA-N
MW523.05 g/mol
LogP6.49
Rot. Bonds7

About diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70414144) has the molecular formula C28H27ClN2O4S and a molecular weight of 523.05 g/mol. Its IUPAC name is diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70414144
Molecular FormulaC28H27ClN2O4S
Molecular Weight523.05 g/mol
Exact Mass522.14
IUPAC Namediethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1-c1nc(-c2cccc(Cl)c2)cs1
InChIInChI=1S/C28H27ClN2O4S/c1-5-34-27(32)23-16(3)30-17(4)24(28(33)35-6-2)25(23)20-12-7-8-13-21(20)26-31-22(15-36-26)18-10-9-11-19(29)14-18/h7-15,25,30H,5-6H2,1-4H3
InChIKeyNUHXYUNCKLTVRE-UHFFFAOYSA-N
XLogP6.49
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.05
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70414144) is diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1-c1nc(-c2cccc(Cl)c2)cs1.
What is the InChIKey of diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NUHXYUNCKLTVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN2O4S/c1-5-34-27(32)23-16(3)30-17(4)24(28(33)35-6-2)25(23)20-12-7-8-13-21(20)26-31-22(15-36-26)18-10-9-11-19(29)14-18/h7-15,25,30H,5-6H2,1-4H3.
What are the key properties of diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 523.05 g/mol, XLogP of 6.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70414144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).