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

C20H22FN3O3S — CID 135687221

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide
SMILESCC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H22FN3O3S/c1-13(2)18(20(25)24(3)12-14-7-6-8-15(21)11-14)22-19-16-9-4-5-10-17(16)28(26,27)23-19/h4-11,13,18H,12H2,1-3H3,(H,22,23)
InChIKeyDDRUMNUOSWMNQO-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.55
Rot. Bonds5

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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide (PubChem CID 135687221) has the molecular formula C20H22FN3O3S and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide
PubChem CID135687221
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide
SMILESCC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1cccc(F)c1
InChIInChI=1S/C20H22FN3O3S/c1-13(2)18(20(25)24(3)12-14-7-6-8-15(21)11-14)22-19-16-9-4-5-10-17(16)28(26,27)23-19/h4-11,13,18H,12H2,1-3H3,(H,22,23)
InChIKeyDDRUMNUOSWMNQO-UHFFFAOYSA-N
XLogP2.55
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
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-fluorophenyl)methyl]-N,3-dimethylbutanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide (CID 135687221) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide is CC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N(C)Cc1cccc(F)c1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide?
The InChIKey is DDRUMNUOSWMNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-13(2)18(20(25)24(3)12-14-7-6-8-15(21)11-14)22-19-16-9-4-5-10-17(16)28(26,27)23-19/h4-11,13,18H,12H2,1-3H3,(H,22,23).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide has a molecular weight of 403.48 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 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-fluorophenyl)methyl]-N,3-dimethylbutanamide is sourced from PubChem (CID 135687221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).