2-(2-acridin-9-yl-4-methyl-1,3-thiazol-5-yl)ethyl 4-aminobenzoate

C26H21N3O2S — CID 10365925

IUPAC2-(2-acridin-9-yl-4-methyl-1,3-thiazol-5-yl)ethyl 4-aminobenzoate
SMILESCc1nc(-c2c3ccccc3nc3ccccc23)sc1CCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C26H21N3O2S/c1-16-23(14-15-31-26(30)17-10-12-18(27)13-11-17)32-25(28-16)24-19-6-2-4-8-21(19)29-22-9-5-3-7-20(22)24/h2-13H,14-15,27H2,1H3
InChIKeyCFUNUNVAKSCZGW-UHFFFAOYSA-N
MW439.54 g/mol
LogP5.80
Rot. Bonds5

About 2-(2-acridin-9-yl-4-methyl-1,3-thiazol-5-yl)ethyl 4-aminobenzoate

2-(2-acridin-9-yl-4-methyl-1,3-thiazol-5-yl)ethyl 4-aminobenzoate (PubChem CID 10365925) has the molecular formula C26H21N3O2S and a molecular weight of 439.54 g/mol. Its IUPAC name is 2-(2-acridin-9-yl-4-methyl-1,3-thiazol-5-yl)ethyl 4-aminobenzoate.

Molecular Properties

Compound Name2-(2-acridin-9-yl-4-methyl-1,3-thiazol-5-yl)ethyl 4-aminobenzoate
PubChem CID10365925
Molecular FormulaC26H21N3O2S
Molecular Weight439.54 g/mol
Exact Mass439.14
IUPAC Name2-(2-acridin-9-yl-4-methyl-1,3-thiazol-5-yl)ethyl 4-aminobenzoate
SMILESCc1nc(-c2c3ccccc3nc3ccccc23)sc1CCOC(=O)c1ccc(N)cc1
InChIInChI=1S/C26H21N3O2S/c1-16-23(14-15-31-26(30)17-10-12-18(27)13-11-17)32-25(28-16)24-19-6-2-4-8-21(19)29-22-9-5-3-7-20(22)24/h2-13H,14-15,27H2,1H3
InChIKeyCFUNUNVAKSCZGW-UHFFFAOYSA-N
XLogP5.80
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.54
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acridin-9-yl-4-methyl-1,3-thiazol-5-yl)ethyl 4-aminobenzoate?
The IUPAC name of 2-(2-acridin-9-yl-4-methyl-1,3-thiazol-5-yl)ethyl 4-aminobenzoate (CID 10365925) is 2-(2-acridin-9-yl-4-methyl-1,3-thiazol-5-yl)ethyl 4-aminobenzoate.
What is the SMILES notation for 2-(2-acridin-9-yl-4-methyl-1,3-thiazol-5-yl)ethyl 4-aminobenzoate?
The canonical SMILES for 2-(2-acridin-9-yl-4-methyl-1,3-thiazol-5-yl)ethyl 4-aminobenzoate is Cc1nc(-c2c3ccccc3nc3ccccc23)sc1CCOC(=O)c1ccc(N)cc1.
What is the InChIKey of 2-(2-acridin-9-yl-4-methyl-1,3-thiazol-5-yl)ethyl 4-aminobenzoate?
The InChIKey is CFUNUNVAKSCZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O2S/c1-16-23(14-15-31-26(30)17-10-12-18(27)13-11-17)32-25(28-16)24-19-6-2-4-8-21(19)29-22-9-5-3-7-20(22)24/h2-13H,14-15,27H2,1H3.
What are the key properties of 2-(2-acridin-9-yl-4-methyl-1,3-thiazol-5-yl)ethyl 4-aminobenzoate?
2-(2-acridin-9-yl-4-methyl-1,3-thiazol-5-yl)ethyl 4-aminobenzoate has a molecular weight of 439.54 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acridin-9-yl-4-methyl-1,3-thiazol-5-yl)ethyl 4-aminobenzoate is sourced from PubChem (CID 10365925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).