(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide

C15H18F3N3O3S — CID 135562833

IUPAC(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCC(F)(F)F
InChIInChI=1S/C15H18F3N3O3S/c1-3-9(2)12(14(22)19-8-15(16,17)18)20-13-10-6-4-5-7-11(10)25(23,24)21-13/h4-7,9,12H,3,8H2,1-2H3,(H,19,22)(H,20,21)/t9-,12-/m0/s1
InChIKeyWUFWMOUFEDSRRI-CABZTGNLSA-N
MW377.39 g/mol
LogP1.82
Rot. Bonds5

About (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide

(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide (PubChem CID 135562833) has the molecular formula C15H18F3N3O3S and a molecular weight of 377.39 g/mol. Its IUPAC name is (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide
PubChem CID135562833
Molecular FormulaC15H18F3N3O3S
Molecular Weight377.39 g/mol
Exact Mass377.10
IUPAC Name(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide
SMILESCC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCC(F)(F)F
InChIInChI=1S/C15H18F3N3O3S/c1-3-9(2)12(14(22)19-8-15(16,17)18)20-13-10-6-4-5-7-11(10)25(23,24)21-13/h4-7,9,12H,3,8H2,1-2H3,(H,19,22)(H,20,21)/t9-,12-/m0/s1
InChIKeyWUFWMOUFEDSRRI-CABZTGNLSA-N
XLogP1.82
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 51.82
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 (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide?
The IUPAC name of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide (CID 135562833) is (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide.
What is the SMILES notation for (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide?
The canonical SMILES for (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide is CC[C@H](C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide?
The InChIKey is WUFWMOUFEDSRRI-CABZTGNLSA-N. The full InChI is InChI=1S/C15H18F3N3O3S/c1-3-9(2)12(14(22)19-8-15(16,17)18)20-13-10-6-4-5-7-11(10)25(23,24)21-13/h4-7,9,12H,3,8H2,1-2H3,(H,19,22)(H,20,21)/t9-,12-/m0/s1.
What are the key properties of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide?
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide has a molecular weight of 377.39 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide is sourced from PubChem (CID 135562833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).