(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid

C16H21N3O5S — CID 136942129

IUPAC(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C16H21N3O5S/c1-3-4-8-12(15(20)17-10(2)16(21)22)18-14-11-7-5-6-9-13(11)25(23,24)19-14/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t10-,12?/m1/s1
InChIKeyPYLQCIVEZZYLCB-RWANSRKNSA-N
MW367.43 g/mol
LogP0.87
Rot. Bonds7

About (2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid

(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid (PubChem CID 136942129) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is (2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
PubChem CID136942129
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Name(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C16H21N3O5S/c1-3-4-8-12(15(20)17-10(2)16(21)22)18-14-11-7-5-6-9-13(11)25(23,24)19-14/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t10-,12?/m1/s1
InChIKeyPYLQCIVEZZYLCB-RWANSRKNSA-N
XLogP0.87
TPSA124.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 50.87
H-Bond Donors ≤ 53
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-[1-(ethylamino)-1-oxopropan-2-yl]hexanamide
CID 135908790
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137052611
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137052610
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylhexanamide
CID 135776952
(2R)-N-cyclopropyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135898097
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide
CID 136692957
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
CID 135873707
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]hexanamide
CID 135667539
(2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135877124
N-[2-(1-benzothiophen-3-yl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 136980047
N-(4-aminocyclohexyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137146556
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135894175

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid?
The IUPAC name of (2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid (CID 136942129) is (2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid.
What is the SMILES notation for (2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid?
The canonical SMILES for (2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid?
The InChIKey is PYLQCIVEZZYLCB-RWANSRKNSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-3-4-8-12(15(20)17-10(2)16(21)22)18-14-11-7-5-6-9-13(11)25(23,24)19-14/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,17,20)(H,18,19)(H,21,22)/t10-,12?/m1/s1.
What are the key properties of (2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid?
(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid has a molecular weight of 367.43 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid is sourced from PubChem (CID 136942129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).