2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid

C18H25N3O5S — CID 137072724

IUPAC2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H25N3O5S/c1-2-12-21(13-17(23)24)16(22)10-4-3-7-11-19-18-14-8-5-6-9-15(14)27(25,26)20-18/h5-6,8-9H,2-4,7,10-13H2,1H3,(H,19,20)(H,23,24)
InChIKeyIBWKUTHONWGTSV-UHFFFAOYSA-N
MW395.48 g/mol
LogP1.61
Rot. Bonds10

About 2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid

2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid (PubChem CID 137072724) has the molecular formula C18H25N3O5S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid
PubChem CID137072724
Molecular FormulaC18H25N3O5S
Molecular Weight395.48 g/mol
Exact Mass395.15
IUPAC Name2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H25N3O5S/c1-2-12-21(13-17(23)24)16(22)10-4-3-7-11-19-18-14-8-5-6-9-15(14)27(25,26)20-18/h5-6,8-9H,2-4,7,10-13H2,1H3,(H,19,20)(H,23,24)
InChIKeyIBWKUTHONWGTSV-UHFFFAOYSA-N
XLogP1.61
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide
CID 135993438
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide
CID 135993446
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]-N-(4-methylphenyl)hexanamide
CID 137275628
N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137064330
3-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]-methylamino]propanoic acid
CID 136929273
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluorophenyl)hexanamide
CID 137275630
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-pyridin-2-ylhexanamide
CID 137263923
N-(4-bromophenyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135869290
2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136966144
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136942132
[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135583022

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid?
The IUPAC name of 2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid (CID 137072724) is 2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid.
What is the SMILES notation for 2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid?
The canonical SMILES for 2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)CCCCC/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid?
The InChIKey is IBWKUTHONWGTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S/c1-2-12-21(13-17(23)24)16(22)10-4-3-7-11-19-18-14-8-5-6-9-15(14)27(25,26)20-18/h5-6,8-9H,2-4,7,10-13H2,1H3,(H,19,20)(H,23,24).
What are the key properties of 2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid?
2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid has a molecular weight of 395.48 g/mol, XLogP of 1.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoyl-propylamino]acetic acid is sourced from PubChem (CID 137072724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).