2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide

C19H20FN3O3S2 — CID 135550921

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1F
InChIInChI=1S/C19H20FN3O3S2/c1-27-11-10-16(19(24)21-12-13-6-2-4-8-15(13)20)22-18-14-7-3-5-9-17(14)28(25,26)23-18/h2-9,16H,10-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyZUQGRQSDQPYFCK-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.30
Rot. Bonds7

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide (PubChem CID 135550921) has the molecular formula C19H20FN3O3S2 and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide
PubChem CID135550921
Molecular FormulaC19H20FN3O3S2
Molecular Weight421.52 g/mol
Exact Mass421.09
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide
SMILESCSCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1F
InChIInChI=1S/C19H20FN3O3S2/c1-27-11-10-16(19(24)21-12-13-6-2-4-8-15(13)20)22-18-14-7-3-5-9-17(14)28(25,26)23-18/h2-9,16H,10-12H2,1H3,(H,21,24)(H,22,23)
InChIKeyZUQGRQSDQPYFCK-UHFFFAOYSA-N
XLogP2.30
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylethyl)butanamide
CID 135549158
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]propanamide
CID 135455222
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide
CID 135512265
N-{3-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]propyl}-4-fluorobenzamide
CID 135402606
2-[(2-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-(1-phenylethyl)butanamide
CID 4878285
1-[2-[(1,1-Dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoyl]piperidine-3-carboxamide
CID 135583667
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide
CID 135585128
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-phenylpropyl)propanamide
CID 135512280
2-[(4-fluorophenyl)sulfonylamino]-4-methylsulfanyl-N-[(4-sulfamoylphenyl)methyl]butanamide
CID 4833461
N-{2-[(1,1-dioxido-1,2-benzisothiazol-3-yl)amino]ethyl}-4-fluorobenzamide
CID 135490144
2-[(1,1-Dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-(4-methylpiperidin-1-yl)pentan-1-one
CID 135583660
N-{2-[(1,1-dioxido-1,2-benzothiazol-3-yl)amino]ethyl}-2-fluorobenzamide
CID 135468626

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide (CID 135550921) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide is CSCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccccc1F.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide?
The InChIKey is ZUQGRQSDQPYFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O3S2/c1-27-11-10-16(19(24)21-12-13-6-2-4-8-15(13)20)22-18-14-7-3-5-9-17(14)28(25,26)23-18/h2-9,16H,10-12H2,1H3,(H,21,24)(H,22,23).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide has a molecular weight of 421.52 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]-4-methylsulfanylbutanamide is sourced from PubChem (CID 135550921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).