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

C17H16FN3O3S — CID 135512265

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H16FN3O3S/c1-11(17(22)19-10-12-6-8-13(18)9-7-12)20-16-14-4-2-3-5-15(14)25(23,24)21-16/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21)
InChIKeyUBEPTTRYSZHDJG-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.57
Rot. Bonds4

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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide (PubChem CID 135512265) has the molecular formula C17H16FN3O3S and a molecular weight of 361.40 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide
PubChem CID135512265
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H16FN3O3S/c1-11(17(22)19-10-12-6-8-13(18)9-7-12)20-16-14-4-2-3-5-15(14)25(23,24)21-16/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21)
InChIKeyUBEPTTRYSZHDJG-UHFFFAOYSA-N
XLogP1.57
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide (CID 135512265) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide?
The InChIKey is UBEPTTRYSZHDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-11(17(22)19-10-12-6-8-13(18)9-7-12)20-16-14-4-2-3-5-15(14)25(23,24)21-16/h2-9,11H,10H2,1H3,(H,19,22)(H,20,21).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide has a molecular weight of 361.40 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(4-fluorophenyl)methyl]propanamide is sourced from PubChem (CID 135512265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).