[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

C24H21N3O4S — CID 2405941

IUPAC[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C24H21N3O4S/c1-3-30-22-18(5-4-12-25-22)24(29)31-14-21(28)26-17-9-7-16(8-10-17)23-27-19-11-6-15(2)13-20(19)32-23/h4-13H,3,14H2,1-2H3,(H,26,28)
InChIKeyAETOWNJLSRNPAA-UHFFFAOYSA-N
MW447.52 g/mol
LogP4.86
Rot. Bonds7

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (PubChem CID 2405941) has the molecular formula C24H21N3O4S and a molecular weight of 447.52 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
PubChem CID2405941
Molecular FormulaC24H21N3O4S
Molecular Weight447.52 g/mol
Exact Mass447.13
IUPAC Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
SMILESCCOc1ncccc1C(=O)OCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1
InChIInChI=1S/C24H21N3O4S/c1-3-30-22-18(5-4-12-25-22)24(29)31-14-21(28)26-17-9-7-16(8-10-17)23-27-19-11-6-15(2)13-20(19)32-23/h4-13H,3,14H2,1-2H3,(H,26,28)
InChIKeyAETOWNJLSRNPAA-UHFFFAOYSA-N
XLogP4.86
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate (CID 2405941) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is CCOc1ncccc1C(=O)OCC(=O)Nc1ccc(-c2nc3ccc(C)cc3s2)cc1.
What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
The InChIKey is AETOWNJLSRNPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4S/c1-3-30-22-18(5-4-12-25-22)24(29)31-14-21(28)26-17-9-7-16(8-10-17)23-27-19-11-6-15(2)13-20(19)32-23/h4-13H,3,14H2,1-2H3,(H,26,28).
What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate?
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate has a molecular weight of 447.52 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate is sourced from PubChem (CID 2405941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).