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

C26H23BrN2O4S — CID 21296731

IUPACdimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1-c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C26H23BrN2O4S/c1-14-21(25(30)32-3)23(22(15(2)28-14)26(31)33-4)18-7-5-6-8-19(18)24-29-20(13-34-24)16-9-11-17(27)12-10-16/h5-13,23,28H,1-4H3
InChIKeySPAVOUQFQVFFHV-UHFFFAOYSA-N
MW539.45 g/mol
LogP5.82
Rot. Bonds5

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

dimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 21296731) has the molecular formula C26H23BrN2O4S and a molecular weight of 539.45 g/mol. Its IUPAC name is dimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID21296731
Molecular FormulaC26H23BrN2O4S
Molecular Weight539.45 g/mol
Exact Mass538.06
IUPAC Namedimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1-c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C26H23BrN2O4S/c1-14-21(25(30)32-3)23(22(15(2)28-14)26(31)33-4)18-7-5-6-8-19(18)24-29-20(13-34-24)16-9-11-17(27)12-10-16/h5-13,23,28H,1-4H3
InChIKeySPAVOUQFQVFFHV-UHFFFAOYSA-N
XLogP5.82
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.45
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 4-[2-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70415150
diethyl 4-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296810
diethyl 4-[2-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296666
diethyl 2,6-dimethyl-4-[2-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296562
dimethyl 2,6-dimethyl-4-(2-phenyl-1,3-thiazol-4-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 12942918
diethyl 4-[2-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414733
diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414144
dimethyl 2,6-dimethyl-4-[2-[[4-(4-phenoxyphenyl)-1,3-thiazol-2-yl]amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 88646557
dimethyl 4-[3-[4-(4-carbamoylphenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 21296633
dimethyl 4-[3-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414249
diethyl 2,6-dimethyl-4-[2-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414237
methyl 2-(4-phenyl-1,3-thiazol-2-yl)benzoate
CID 142384414

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 21296731) is dimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1-c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of dimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SPAVOUQFQVFFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrN2O4S/c1-14-21(25(30)32-3)23(22(15(2)28-14)26(31)33-4)18-7-5-6-8-19(18)24-29-20(13-34-24)16-9-11-17(27)12-10-16/h5-13,23,28H,1-4H3.
What are the key properties of dimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 539.45 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-[4-(4-bromophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 21296731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).