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

C17H16FN3O3S — CID 135455222

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCc1ccccc1F
InChIInChI=1S/C17H16FN3O3S/c18-14-7-3-1-5-12(14)11-20-16(22)9-10-19-17-13-6-2-4-8-15(13)25(23,24)21-17/h1-8H,9-11H2,(H,19,21)(H,20,22)
InChIKeyDRKGKZUBSGWKRV-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.57
Rot. Bonds5

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

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]propanamide (PubChem CID 135455222) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]propanamide
PubChem CID135455222
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]propanamide
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCc1ccccc1F
InChIInChI=1S/C17H16FN3O3S/c18-14-7-3-1-5-12(14)11-20-16(22)9-10-19-17-13-6-2-4-8-15(13)25(23,24)21-17/h1-8H,9-11H2,(H,19,21)(H,20,22)
InChIKeyDRKGKZUBSGWKRV-UHFFFAOYSA-N
XLogP1.57
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]propanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]propanamide (CID 135455222) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]propanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]propanamide is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)NCc1ccccc1F.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]propanamide?
The InChIKey is DRKGKZUBSGWKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c18-14-7-3-1-5-12(14)11-20-16(22)9-10-19-17-13-6-2-4-8-15(13)25(23,24)21-17/h1-8H,9-11H2,(H,19,21)(H,20,22).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]propanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]propanamide has a molecular weight of 361.40 g/mol, XLogP of 1.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 135455222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).