2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methylbutanamide

C20H22FN3O3S — CID 135883984

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccccc1F
InChIInChI=1S/C20H22FN3O3S/c1-13(2)18(20(25)22-12-11-14-7-3-5-9-16(14)21)23-19-15-8-4-6-10-17(15)28(26,27)24-19/h3-10,13,18H,11-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyRVHOIHCJZLYLLO-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.25
Rot. Bonds6

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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methylbutanamide (PubChem CID 135883984) 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-[2-(2-fluorophenyl)ethyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methylbutanamide
PubChem CID135883984
Molecular FormulaC20H22FN3O3S
Molecular Weight403.48 g/mol
Exact Mass403.14
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methylbutanamide
SMILESCC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccccc1F
InChIInChI=1S/C20H22FN3O3S/c1-13(2)18(20(25)22-12-11-14-7-3-5-9-16(14)21)23-19-15-8-4-6-10-17(15)28(26,27)24-19/h3-10,13,18H,11-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyRVHOIHCJZLYLLO-UHFFFAOYSA-N
XLogP2.25
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methylbutanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methylbutanamide (CID 135883984) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methylbutanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methylbutanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methylbutanamide is CC(C)C(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCc1ccccc1F.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methylbutanamide?
The InChIKey is RVHOIHCJZLYLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O3S/c1-13(2)18(20(25)22-12-11-14-7-3-5-9-16(14)21)23-19-15-8-4-6-10-17(15)28(26,27)24-19/h3-10,13,18H,11-12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methylbutanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]-3-methylbutanamide has a molecular weight of 403.48 g/mol, XLogP of 2.25, 6 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-[2-(2-fluorophenyl)ethyl]-3-methylbutanamide is sourced from PubChem (CID 135883984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).