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

C14H16F3N3O3S — CID 135562832

IUPAC(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCC(F)(F)F
InChIInChI=1S/C14H16F3N3O3S/c1-8(2)11(13(21)18-7-14(15,16)17)19-12-9-5-3-4-6-10(9)24(22,23)20-12/h3-6,8,11H,7H2,1-2H3,(H,18,21)(H,19,20)/t11-/m0/s1
InChIKeyFWZRFFOFQSIHEG-NSHDSACASA-N
MW363.36 g/mol
LogP1.43
Rot. Bonds4

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

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 135562832) has the molecular formula C14H16F3N3O3S and a molecular weight of 363.36 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
PubChem CID135562832
Molecular FormulaC14H16F3N3O3S
Molecular Weight363.36 g/mol
Exact Mass363.09
IUPAC Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide
SMILESCC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCC(F)(F)F
InChIInChI=1S/C14H16F3N3O3S/c1-8(2)11(13(21)18-7-14(15,16)17)19-12-9-5-3-4-6-10(9)24(22,23)20-12/h3-6,8,11H,7H2,1-2H3,(H,18,21)(H,19,20)/t11-/m0/s1
InChIKeyFWZRFFOFQSIHEG-NSHDSACASA-N
XLogP1.43
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.36
LogP ≤ 51.43
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)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 135562832) is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide.
What is the SMILES notation for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The canonical SMILES for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is CC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCC(F)(F)F.
What is the InChIKey of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
The InChIKey is FWZRFFOFQSIHEG-NSHDSACASA-N. The full InChI is InChI=1S/C14H16F3N3O3S/c1-8(2)11(13(21)18-7-14(15,16)17)19-12-9-5-3-4-6-10(9)24(22,23)20-12/h3-6,8,11H,7H2,1-2H3,(H,18,21)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide?
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 363.36 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 135562832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).