2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide

C15H19N3O4S — CID 135912779

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide
SMILESC[C@H](NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)[C@H]1CCCO1
InChIInChI=1S/C15H19N3O4S/c1-10(12-6-4-8-22-12)17-14(19)9-16-15-11-5-2-3-7-13(11)23(20,21)18-15/h2-3,5,7,10,12H,4,6,8-9H2,1H3,(H,16,18)(H,17,19)/t10-,12+/m0/s1
InChIKeyVYGUIBGVERIUCB-CMPLNLGQSA-N
MW337.40 g/mol
LogP0.41
Rot. Bonds4

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide (PubChem CID 135912779) has the molecular formula C15H19N3O4S and a molecular weight of 337.40 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide
PubChem CID135912779
Molecular FormulaC15H19N3O4S
Molecular Weight337.40 g/mol
Exact Mass337.11
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide
SMILESC[C@H](NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)[C@H]1CCCO1
InChIInChI=1S/C15H19N3O4S/c1-10(12-6-4-8-22-12)17-14(19)9-16-15-11-5-2-3-7-13(11)23(20,21)18-15/h2-3,5,7,10,12H,4,6,8-9H2,1H3,(H,16,18)(H,17,19)/t10-,12+/m0/s1
InChIKeyVYGUIBGVERIUCB-CMPLNLGQSA-N
XLogP0.41
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.40
LogP ≤ 50.41
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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]acetamide
CID 135912778
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid
CID 136949455
N-[1-(oxolan-2-yl)ethyl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 51079408
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-propan-2-ylpropanamide
CID 135728938
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
CID 135952298
N-(3-amino-9-bicyclo[3.3.1]nonanyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137127069
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 166210473
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide
CID 135858581
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[(2S)-2-methylmorpholin-4-yl]ethanone
CID 135922650
N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]-3-phenylpropanamide
CID 7346632
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 136873351
N-cyclopropyl-3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]benzamide
CID 135401608

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide (CID 135912779) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide is C[C@H](NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)[C@H]1CCCO1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide?
The InChIKey is VYGUIBGVERIUCB-CMPLNLGQSA-N. The full InChI is InChI=1S/C15H19N3O4S/c1-10(12-6-4-8-22-12)17-14(19)9-16-15-11-5-2-3-7-13(11)23(20,21)18-15/h2-3,5,7,10,12H,4,6,8-9H2,1H3,(H,16,18)(H,17,19)/t10-,12+/m0/s1.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide has a molecular weight of 337.40 g/mol, XLogP of 0.41, 4 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]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide is sourced from PubChem (CID 135912779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).