(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide

C17H19N3O4S — CID 135925781

IUPAC(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide
SMILESCC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccco1
InChIInChI=1S/C17H19N3O4S/c1-11(2)15(17(21)18-10-12-6-5-9-24-12)19-16-13-7-3-4-8-14(13)25(22,23)20-16/h3-9,11,15H,10H2,1-2H3,(H,18,21)(H,19,20)/t15-/m0/s1
InChIKeyCNANQSWWEOKFOX-HNNXBMFYSA-N
MW361.42 g/mol
LogP1.66
Rot. Bonds5

About (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide (PubChem CID 135925781) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide
PubChem CID135925781
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide
SMILESCC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccco1
InChIInChI=1S/C17H19N3O4S/c1-11(2)15(17(21)18-10-12-6-5-9-24-12)19-16-13-7-3-4-8-14(13)25(22,23)20-16/h3-9,11,15H,10H2,1-2H3,(H,18,21)(H,19,20)/t15-/m0/s1
InChIKeyCNANQSWWEOKFOX-HNNXBMFYSA-N
XLogP1.66
TPSA100.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596519
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135583031
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-(furan-2-ylmethylsulfamoyl)phenyl]propanamide
CID 135687356
N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135883976
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide
CID 135711275
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
CID 136784782
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-methylpentanamide
CID 135756507
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 135931955
(2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135562857
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702670
1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]hexanamide
CID 135667539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide?
The IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide (CID 135925781) is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide.
What is the SMILES notation for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide?
The canonical SMILES for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide is CC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCc1ccco1.
What is the InChIKey of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide?
The InChIKey is CNANQSWWEOKFOX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c1-11(2)15(17(21)18-10-12-6-5-9-24-12)19-16-13-7-3-4-8-14(13)25(22,23)20-16/h3-9,11,15H,10H2,1-2H3,(H,18,21)(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide?
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide has a molecular weight of 361.42 g/mol, XLogP of 1.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(furan-2-ylmethyl)-3-methylbutanamide is sourced from PubChem (CID 135925781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).