2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one

C14H18N4O5S2 — CID 155959430

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCNS(=O)(=O)CC1
InChIInChI=1S/C14H18N4O5S2/c1-10(14(19)18-7-6-15-24(20,21)9-8-18)16-13-11-4-2-3-5-12(11)25(22,23)17-13/h2-5,10,15H,6-9H2,1H3,(H,16,17)
InChIKeyMZDNVKFGLTXWCF-UHFFFAOYSA-N
MW386.46 g/mol
LogP-1.12
Rot. Bonds2

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one (PubChem CID 155959430) has the molecular formula C14H18N4O5S2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one
PubChem CID155959430
Molecular FormulaC14H18N4O5S2
Molecular Weight386.46 g/mol
Exact Mass386.07
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCNS(=O)(=O)CC1
InChIInChI=1S/C14H18N4O5S2/c1-10(14(19)18-7-6-15-24(20,21)9-8-18)16-13-11-4-2-3-5-12(11)25(22,23)17-13/h2-5,10,15H,6-9H2,1H3,(H,16,17)
InChIKeyMZDNVKFGLTXWCF-UHFFFAOYSA-N
XLogP-1.12
TPSA125.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 5-1.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-1-piperidin-1-ylpropan-1-one
CID 135997865
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135767975
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(4-thiophen-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 135535604
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one;hydrochloride
CID 137052376
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methyl-1-piperazin-1-ylpentan-1-one
CID 137052584
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 135680039
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propan-1-one
CID 137064281
3-[1-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 135665527
1-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]piperidine-2-carboxylic acid
CID 136948098
[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135598025
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135597873
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-1-morpholin-4-ylpentan-1-one
CID 135562828

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one (CID 155959430) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N1CCNS(=O)(=O)CC1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one?
The InChIKey is MZDNVKFGLTXWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O5S2/c1-10(14(19)18-7-6-15-24(20,21)9-8-18)16-13-11-4-2-3-5-12(11)25(22,23)17-13/h2-5,10,15H,6-9H2,1H3,(H,16,17).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one has a molecular weight of 386.46 g/mol, XLogP of -1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(1,1-dioxo-1,2,5-thiadiazepan-5-yl)propan-1-one is sourced from PubChem (CID 155959430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).