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

C17H16FN3O3S — CID 135512180

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-fluoro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)/N=C2\NS(=O)(=O)c3ccccc32)cc1F
InChIInChI=1S/C17H16FN3O3S/c1-10-7-8-12(9-14(10)18)20-17(22)11(2)19-16-13-5-3-4-6-15(13)25(23,24)21-16/h3-9,11H,1-2H3,(H,19,21)(H,20,22)
InChIKeyRTYXVLXPTGTDRO-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.20
Rot. Bonds3

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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-fluoro-4-methylphenyl)propanamide (PubChem CID 135512180) 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-(3-fluoro-4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-fluoro-4-methylphenyl)propanamide
PubChem CID135512180
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-fluoro-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)/N=C2\NS(=O)(=O)c3ccccc32)cc1F
InChIInChI=1S/C17H16FN3O3S/c1-10-7-8-12(9-14(10)18)20-17(22)11(2)19-16-13-5-3-4-6-15(13)25(23,24)21-16/h3-9,11H,1-2H3,(H,19,21)(H,20,22)
InChIKeyRTYXVLXPTGTDRO-UHFFFAOYSA-N
XLogP2.20
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 52.20
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-(3-fluoro-4-methylphenyl)propanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-fluoro-4-methylphenyl)propanamide (CID 135512180) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-fluoro-4-methylphenyl)propanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-fluoro-4-methylphenyl)propanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-fluoro-4-methylphenyl)propanamide is Cc1ccc(NC(=O)C(C)/N=C2\NS(=O)(=O)c3ccccc32)cc1F.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-fluoro-4-methylphenyl)propanamide?
The InChIKey is RTYXVLXPTGTDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-10-7-8-12(9-14(10)18)20-17(22)11(2)19-16-13-5-3-4-6-15(13)25(23,24)21-16/h3-9,11H,1-2H3,(H,19,21)(H,20,22).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-fluoro-4-methylphenyl)propanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(3-fluoro-4-methylphenyl)propanamide has a molecular weight of 361.40 g/mol, XLogP of 2.20, 3 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-(3-fluoro-4-methylphenyl)propanamide is sourced from PubChem (CID 135512180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).