2-[5-(2-amino-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl benzoate

C23H18ClN3O2S — CID 91079239

IUPAC2-[5-(2-amino-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl benzoate
SMILESNc1cc(-c2sc(CCOC(=O)c3ccccc3)nc2-c2cccc(Cl)c2)ccn1
InChIInChI=1S/C23H18ClN3O2S/c24-18-8-4-7-16(13-18)21-22(17-9-11-26-19(25)14-17)30-20(27-21)10-12-29-23(28)15-5-2-1-3-6-15/h1-9,11,13-14H,10,12H2,(H2,25,26)
InChIKeyISTZFIZVTOFPOC-UHFFFAOYSA-N
MW435.94 g/mol
LogP5.51
Rot. Bonds6

About 2-[5-(2-amino-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl benzoate

2-[5-(2-amino-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl benzoate (PubChem CID 91079239) has the molecular formula C23H18ClN3O2S and a molecular weight of 435.94 g/mol. Its IUPAC name is 2-[5-(2-amino-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[5-(2-amino-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl benzoate
PubChem CID91079239
Molecular FormulaC23H18ClN3O2S
Molecular Weight435.94 g/mol
Exact Mass435.08
IUPAC Name2-[5-(2-amino-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl benzoate
SMILESNc1cc(-c2sc(CCOC(=O)c3ccccc3)nc2-c2cccc(Cl)c2)ccn1
InChIInChI=1S/C23H18ClN3O2S/c24-18-8-4-7-16(13-18)21-22(17-9-11-26-19(25)14-17)30-20(27-21)10-12-29-23(28)15-5-2-1-3-6-15/h1-9,11,13-14H,10,12H2,(H2,25,26)
InChIKeyISTZFIZVTOFPOC-UHFFFAOYSA-N
XLogP5.51
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.94
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[5-(2-amino-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl benzoate 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 2-[5-(2-amino-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl benzoate?
The IUPAC name of 2-[5-(2-amino-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl benzoate (CID 91079239) is 2-[5-(2-amino-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl benzoate.
What is the SMILES notation for 2-[5-(2-amino-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl benzoate?
The canonical SMILES for 2-[5-(2-amino-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl benzoate is Nc1cc(-c2sc(CCOC(=O)c3ccccc3)nc2-c2cccc(Cl)c2)ccn1.
What is the InChIKey of 2-[5-(2-amino-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl benzoate?
The InChIKey is ISTZFIZVTOFPOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O2S/c24-18-8-4-7-16(13-18)21-22(17-9-11-26-19(25)14-17)30-20(27-21)10-12-29-23(28)15-5-2-1-3-6-15/h1-9,11,13-14H,10,12H2,(H2,25,26).
What are the key properties of 2-[5-(2-amino-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl benzoate?
2-[5-(2-amino-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl benzoate has a molecular weight of 435.94 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-amino-4-pyridinyl)-4-(3-chlorophenyl)-1,3-thiazol-2-yl]ethyl benzoate is sourced from PubChem (CID 91079239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).