[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

C21H19FN2O4S — CID 7542388

IUPAC[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCc1cc(C)c2nc(NC(=O)COC(=O)CCC(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C21H19FN2O4S/c1-12-9-13(2)20-17(10-12)29-21(24-20)23-18(26)11-28-19(27)8-7-16(25)14-3-5-15(22)6-4-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,23,24,26)
InChIKeyIXYIGDVKHRYGRP-UHFFFAOYSA-N
MW414.46 g/mol
LogP4.20
Rot. Bonds7

About [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate

[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (PubChem CID 7542388) has the molecular formula C21H19FN2O4S and a molecular weight of 414.46 g/mol. Its IUPAC name is [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
PubChem CID7542388
Molecular FormulaC21H19FN2O4S
Molecular Weight414.46 g/mol
Exact Mass414.10
IUPAC Name[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
SMILESCc1cc(C)c2nc(NC(=O)COC(=O)CCC(=O)c3ccc(F)cc3)sc2c1
InChIInChI=1S/C21H19FN2O4S/c1-12-9-13(2)20-17(10-12)29-21(24-20)23-18(26)11-28-19(27)8-7-16(25)14-3-5-15(22)6-4-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,23,24,26)
InChIKeyIXYIGDVKHRYGRP-UHFFFAOYSA-N
XLogP4.20
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764238
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 7540712
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 7680644
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7542246
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,2-dimethylpropanoate
CID 23790582
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-ethoxybenzoate
CID 7542324
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7679590
N-[(4,6-dimethyl-1,3-benzothiazol-2-yl)carbamothioyl]-4-fluorobenzamide
CID 17100377
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-methyl-3-nitrobenzoate
CID 7549250
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7494672
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 1H-indole-2-carboxylate
CID 7561238
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-methoxypropanamide
CID 35591150

Frequently Asked Questions

What is the IUPAC name of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The IUPAC name of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate (CID 7542388) is [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate.
What is the SMILES notation for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The canonical SMILES for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is Cc1cc(C)c2nc(NC(=O)COC(=O)CCC(=O)c3ccc(F)cc3)sc2c1.
What is the InChIKey of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
The InChIKey is IXYIGDVKHRYGRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O4S/c1-12-9-13(2)20-17(10-12)29-21(24-20)23-18(26)11-28-19(27)8-7-16(25)14-3-5-15(22)6-4-14/h3-6,9-10H,7-8,11H2,1-2H3,(H,23,24,26).
What are the key properties of [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate?
[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate has a molecular weight of 414.46 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate is sourced from PubChem (CID 7542388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).