(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide

C21H24FN3O3S — CID 135873707

IUPAC(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
SMILESCCCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O3S/c1-2-3-7-18(21(26)23-14-13-15-9-11-16(22)12-10-15)24-20-17-6-4-5-8-19(17)29(27,28)25-20/h4-6,8-12,18H,2-3,7,13-14H2,1H3,(H,23,26)(H,24,25)/t18-/m1/s1
InChIKeySLLLMXYTIZACRC-GOSISDBHSA-N
MW417.51 g/mol
LogP2.78
Rot. Bonds8

About (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide (PubChem CID 135873707) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide.

Molecular Properties

Compound Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
PubChem CID135873707
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
SMILESCCCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(F)cc1
InChIInChI=1S/C21H24FN3O3S/c1-2-3-7-18(21(26)23-14-13-15-9-11-16(22)12-10-15)24-20-17-6-4-5-8-19(17)29(27,28)25-20/h4-6,8-12,18H,2-3,7,13-14H2,1H3,(H,23,26)(H,24,25)/t18-/m1/s1
InChIKeySLLLMXYTIZACRC-GOSISDBHSA-N
XLogP2.78
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137052611
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135894175
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137052610
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylhexanamide
CID 135776952
(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
CID 136942129
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]hexanamide
CID 135667539
(2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135877124
N-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 136980047
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide
CID 136692957
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]hexanamide
CID 135951574
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135973912
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]hexanamide
CID 135883160

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide?
The IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide (CID 135873707) is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide.
What is the SMILES notation for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide?
The canonical SMILES for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide is CCCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccc(F)cc1.
What is the InChIKey of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide?
The InChIKey is SLLLMXYTIZACRC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c1-2-3-7-18(21(26)23-14-13-15-9-11-16(22)12-10-15)24-20-17-6-4-5-8-19(17)29(27,28)25-20/h4-6,8-12,18H,2-3,7,13-14H2,1H3,(H,23,26)(H,24,25)/t18-/m1/s1.
What are the key properties of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide?
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide has a molecular weight of 417.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide is sourced from PubChem (CID 135873707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).