(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide

C18H18FN3O3S — CID 135889060

IUPAC(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccccc1F
InChIInChI=1S/C18H18FN3O3S/c1-12(18(23)20-11-10-13-6-2-4-8-15(13)19)21-17-14-7-3-5-9-16(14)26(24,25)22-17/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyWBWBLGXQGMLRQV-LBPRGKRZSA-N
MW375.43 g/mol
LogP1.61
Rot. Bonds5

About (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide (PubChem CID 135889060) has the molecular formula C18H18FN3O3S and a molecular weight of 375.43 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide
PubChem CID135889060
Molecular FormulaC18H18FN3O3S
Molecular Weight375.43 g/mol
Exact Mass375.11
IUPAC Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccccc1F
InChIInChI=1S/C18H18FN3O3S/c1-12(18(23)20-11-10-13-6-2-4-8-15(13)19)21-17-14-7-3-5-9-16(14)26(24,25)22-17/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
InChIKeyWBWBLGXQGMLRQV-LBPRGKRZSA-N
XLogP1.61
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.61
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

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 135625180
(2S)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135749974
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide
CID 136820349
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
CID 135873707
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137052611
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935668
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756801
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-N-[2-(propylamino)ethyl]pentanamide;hydrochloride
CID 137127028
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-methylpentanamide
CID 135756507
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]propanamide
CID 135585131
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135737830
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-4-methylphenyl)-4-methylpentanamide
CID 136934785

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide?
The IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide (CID 135889060) is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide.
What is the SMILES notation for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide?
The canonical SMILES for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide is C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccccc1F.
What is the InChIKey of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide?
The InChIKey is WBWBLGXQGMLRQV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18FN3O3S/c1-12(18(23)20-11-10-13-6-2-4-8-15(13)19)21-17-14-7-3-5-9-16(14)26(24,25)22-17/h2-9,12H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide?
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide has a molecular weight of 375.43 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide is sourced from PubChem (CID 135889060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).