3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-5-methylphenyl)propanamide

C17H16FN3O3S — CID 135903826

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-5-methylphenyl)propanamide
SMILESCc1ccc(F)c(NC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C17H16FN3O3S/c1-11-6-7-13(18)14(10-11)20-16(22)8-9-19-17-12-4-2-3-5-15(12)25(23,24)21-17/h2-7,10H,8-9H2,1H3,(H,19,21)(H,20,22)
InChIKeyNKEDUCJDTVKGJJ-UHFFFAOYSA-N
MW361.40 g/mol
LogP2.20
Rot. Bonds4

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-5-methylphenyl)propanamide

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-5-methylphenyl)propanamide (PubChem CID 135903826) 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-fluoro-5-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-5-methylphenyl)propanamide
PubChem CID135903826
Molecular FormulaC17H16FN3O3S
Molecular Weight361.40 g/mol
Exact Mass361.09
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-5-methylphenyl)propanamide
SMILESCc1ccc(F)c(NC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C17H16FN3O3S/c1-11-6-7-13(18)14(10-11)20-16(22)8-9-19-17-12-4-2-3-5-15(12)25(23,24)21-17/h2-7,10H,8-9H2,1H3,(H,19,21)(H,20,22)
InChIKeyNKEDUCJDTVKGJJ-UHFFFAOYSA-N
XLogP2.20
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 ≤ 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 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-5-methylphenyl)propanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-5-methylphenyl)propanamide (CID 135903826) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-5-methylphenyl)propanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-5-methylphenyl)propanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-5-methylphenyl)propanamide is Cc1ccc(F)c(NC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-5-methylphenyl)propanamide?
The InChIKey is NKEDUCJDTVKGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O3S/c1-11-6-7-13(18)14(10-11)20-16(22)8-9-19-17-12-4-2-3-5-15(12)25(23,24)21-17/h2-7,10H,8-9H2,1H3,(H,19,21)(H,20,22).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-5-methylphenyl)propanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluoro-5-methylphenyl)propanamide has a molecular weight of 361.40 g/mol, XLogP of 2.20, 4 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-fluoro-5-methylphenyl)propanamide is sourced from PubChem (CID 135903826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).