[(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate

C19H24N2O5S — CID 135949698

IUPAC[(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
SMILESO=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)O[C@H]1CCCCC1=O
InChIInChI=1S/C19H24N2O5S/c22-15-9-4-5-10-16(15)26-18(23)12-2-1-7-13-20-19-14-8-3-6-11-17(14)27(24,25)21-19/h3,6,8,11,16H,1-2,4-5,7,9-10,12-13H2,(H,20,21)/t16-/m0/s1
InChIKeyKDRVGFROOBVZID-INIZCTEOSA-N
MW392.48 g/mol
LogP2.34
Rot. Bonds7

About [(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate

[(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate (PubChem CID 135949698) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is [(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate.

Molecular Properties

Compound Name[(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
PubChem CID135949698
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name[(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
SMILESO=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)O[C@H]1CCCCC1=O
InChIInChI=1S/C19H24N2O5S/c22-15-9-4-5-10-16(15)26-18(23)12-2-1-7-13-20-19-14-8-3-6-11-17(14)27(24,25)21-19/h3,6,8,11,16H,1-2,4-5,7,9-10,12-13H2,(H,20,21)/t16-/m0/s1
InChIKeyKDRVGFROOBVZID-INIZCTEOSA-N
XLogP2.34
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)methyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925649
[(1S)-2-oxocyclohexyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702579
naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925632
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-(3-methylpiperidin-1-yl)hexan-1-one
CID 137275627
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(piperidin-3-ylmethyl)hexanamide
CID 137107082
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-(1-methylpiperidin-4-yl)hexanamide
CID 136935244
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[2-(methylaminomethyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
CID 137094584
2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925635
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[3-(methylamino)piperidin-1-yl]hexan-1-one
CID 137064303
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135920896
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluorophenyl)hexanamide
CID 137275630

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
The IUPAC name of [(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate (CID 135949698) is [(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate.
What is the SMILES notation for [(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
The canonical SMILES for [(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate is O=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)O[C@H]1CCCCC1=O.
What is the InChIKey of [(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
The InChIKey is KDRVGFROOBVZID-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24N2O5S/c22-15-9-4-5-10-16(15)26-18(23)12-2-1-7-13-20-19-14-8-3-6-11-17(14)27(24,25)21-19/h3,6,8,11,16H,1-2,4-5,7,9-10,12-13H2,(H,20,21)/t16-/m0/s1.
What are the key properties of [(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
[(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate has a molecular weight of 392.48 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-oxocyclohexyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate is sourced from PubChem (CID 135949698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).