ethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

C24H20FN3O2S — CID 15676503

IUPACethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C#N)C1c1cccc2sc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C24H20FN3O2S/c1-4-30-24(29)20-14(3)27-13(2)18(12-26)21(20)17-6-5-7-19-22(17)28-23(31-19)15-8-10-16(25)11-9-15/h5-11,21,27H,4H2,1-3H3
InChIKeyMEZXDYPJUGBOBJ-UHFFFAOYSA-N
MW433.51 g/mol
LogP5.42
Rot. Bonds4

About ethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate

ethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (PubChem CID 15676503) has the molecular formula C24H20FN3O2S and a molecular weight of 433.51 g/mol. Its IUPAC name is ethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
PubChem CID15676503
Molecular FormulaC24H20FN3O2S
Molecular Weight433.51 g/mol
Exact Mass433.13
IUPAC Nameethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)NC(C)=C(C#N)C1c1cccc2sc(-c3ccc(F)cc3)nc12
InChIInChI=1S/C24H20FN3O2S/c1-4-30-24(29)20-14(3)27-13(2)18(12-26)21(20)17-6-5-7-19-22(17)28-23(31-19)15-8-10-16(25)11-9-15/h5-11,21,27H,4H2,1-3H3
InChIKeyMEZXDYPJUGBOBJ-UHFFFAOYSA-N
XLogP5.42
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate (CID 15676503) is ethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is CCOC(=O)C1=C(C)NC(C)=C(C#N)C1c1cccc2sc(-c3ccc(F)cc3)nc12.
What is the InChIKey of ethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
The InChIKey is MEZXDYPJUGBOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O2S/c1-4-30-24(29)20-14(3)27-13(2)18(12-26)21(20)17-6-5-7-19-22(17)28-23(31-19)15-8-10-16(25)11-9-15/h5-11,21,27H,4H2,1-3H3.
What are the key properties of ethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate?
ethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-4-[2-(4-fluorophenyl)-1,3-benzothiazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 15676503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).