2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide

C14H16F3N3O3S2 — CID 135562835

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCSCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCC(F)(F)F
InChIInChI=1S/C14H16F3N3O3S2/c1-24-7-6-10(13(21)18-8-14(15,16)17)19-12-9-4-2-3-5-11(9)25(22,23)20-12/h2-5,10H,6-8H2,1H3,(H,18,21)(H,19,20)
InChIKeyRHONLOZNSOTTJT-UHFFFAOYSA-N
MW395.43 g/mol
LogP1.53
Rot. Bonds6

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 135562835) has the molecular formula C14H16F3N3O3S2 and a molecular weight of 395.43 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID135562835
Molecular FormulaC14H16F3N3O3S2
Molecular Weight395.43 g/mol
Exact Mass395.06
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCSCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCC(F)(F)F
InChIInChI=1S/C14H16F3N3O3S2/c1-24-7-6-10(13(21)18-8-14(15,16)17)19-12-9-4-2-3-5-11(9)25(22,23)20-12/h2-5,10H,6-8H2,1H3,(H,18,21)(H,19,20)
InChIKeyRHONLOZNSOTTJT-UHFFFAOYSA-N
XLogP1.53
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide (CID 135562835) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is CSCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is RHONLOZNSOTTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O3S2/c1-24-7-6-10(13(21)18-8-14(15,16)17)19-12-9-4-2-3-5-11(9)25(22,23)20-12/h2-5,10H,6-8H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 395.43 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 135562835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).