[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

C22H16BrN3O3S — CID 2365417

IUPAC[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cncc(Br)c4)cc3)sc2c1
InChIInChI=1S/C22H16BrN3O3S/c1-13-2-7-18-19(8-13)30-21(26-18)14-3-5-17(6-4-14)25-20(27)12-29-22(28)15-9-16(23)11-24-10-15/h2-11H,12H2,1H3,(H,25,27)
InChIKeyPFWMKUCOKZAXMK-UHFFFAOYSA-N
MW482.36 g/mol
LogP5.22
Rot. Bonds5

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (PubChem CID 2365417) has the molecular formula C22H16BrN3O3S and a molecular weight of 482.36 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
PubChem CID2365417
Molecular FormulaC22H16BrN3O3S
Molecular Weight482.36 g/mol
Exact Mass481.01
IUPAC Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cncc(Br)c4)cc3)sc2c1
InChIInChI=1S/C22H16BrN3O3S/c1-13-2-7-18-19(8-13)30-21(26-18)14-3-5-17(6-4-14)25-20(27)12-29-22(28)15-9-16(23)11-24-10-15/h2-11H,12H2,1H3,(H,25,27)
InChIKeyPFWMKUCOKZAXMK-UHFFFAOYSA-N
XLogP5.22
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.36
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate with MolForge

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Related Compounds

[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 4784466
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2405941
[2-(4-Butan-2-ylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4798877
[2-(2-Bromoanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2090828
1,3-Benzothiazole-6-carboxylic acid (2-benzamido-2-oxoethyl) ester
CID 2478326
[2-[(4-Methylcyclohexyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4794612
[2-(4-Butoxycarbonylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4794674
[2-(4-Butylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 4799835
[1-(Benzylamino)-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
CID 4035225
[2-[4-(6-Methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2379520
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2596577
[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 18293126

Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate (CID 2365417) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4cncc(Br)c4)cc3)sc2c1.
What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
The InChIKey is PFWMKUCOKZAXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN3O3S/c1-13-2-7-18-19(8-13)30-21(26-18)14-3-5-17(6-4-14)25-20(27)12-29-22(28)15-9-16(23)11-24-10-15/h2-11H,12H2,1H3,(H,25,27).
What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate?
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate has a molecular weight of 482.36 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 5-bromopyridine-3-carboxylate is sourced from PubChem (CID 2365417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).