N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

C18H17F2N3O3S — CID 135900632

IUPACN-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESC[C@H](NC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N3O3S/c1-11(12-6-7-14(19)15(20)10-12)22-17(24)8-9-21-18-13-4-2-3-5-16(13)27(25,26)23-18/h2-7,10-11H,8-9H2,1H3,(H,21,23)(H,22,24)/t11-/m0/s1
InChIKeyQFRMUCUFEHTIGG-NSHDSACASA-N
MW393.42 g/mol
LogP2.27
Rot. Bonds5

About N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (PubChem CID 135900632) has the molecular formula C18H17F2N3O3S and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
PubChem CID135900632
Molecular FormulaC18H17F2N3O3S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC NameN-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESC[C@H](NC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)c(F)c1
InChIInChI=1S/C18H17F2N3O3S/c1-11(12-6-7-14(19)15(20)10-12)22-17(24)8-9-21-18-13-4-2-3-5-16(13)27(25,26)23-18/h2-7,10-11H,8-9H2,1H3,(H,21,23)(H,22,24)/t11-/m0/s1
InChIKeyQFRMUCUFEHTIGG-NSHDSACASA-N
XLogP2.27
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.27
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-[(1S)-1-(4-chlorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135877171
N-[(1S)-1-(3,4-dichlorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135932416
N-[1-(2-bromophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135883723
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 135905206
N-[1-(3,4-difluorophenyl)ethyl]-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylhexanamide
CID 137300669
N'-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]-2-methylpropanehydrazide
CID 135926631
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135905115
N-(4-butan-2-ylphenyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135930572
N-[4-[(2S)-butan-2-yl]phenyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135891576
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylpropanamide
CID 135549192
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
CID 135673913
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135875096

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The IUPAC name of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (CID 135900632) is N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.
What is the SMILES notation for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The canonical SMILES for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is C[C@H](NC(=O)CC/N=C1\NS(=O)(=O)c2ccccc21)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The InChIKey is QFRMUCUFEHTIGG-NSHDSACASA-N. The full InChI is InChI=1S/C18H17F2N3O3S/c1-11(12-6-7-14(19)15(20)10-12)22-17(24)8-9-21-18-13-4-2-3-5-16(13)27(25,26)23-18/h2-7,10-11H,8-9H2,1H3,(H,21,23)(H,22,24)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide has a molecular weight of 393.42 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-difluorophenyl)ethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is sourced from PubChem (CID 135900632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).