N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide

C16H23N3O4S — CID 154750677

IUPACN-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
SMILESCCCCOCCCNC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H23N3O4S/c1-2-3-10-23-11-6-9-17-15(20)12-18-16-13-7-4-5-8-14(13)24(21,22)19-16/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,17,20)(H,18,19)
InChIKeyGBXNROBWLDRXLA-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.05
Rot. Bonds9

About N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide

N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide (PubChem CID 154750677) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide.

Molecular Properties

Compound NameN-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
PubChem CID154750677
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
SMILESCCCCOCCCNC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C16H23N3O4S/c1-2-3-10-23-11-6-9-17-15(20)12-18-16-13-7-4-5-8-14(13)24(21,22)19-16/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,17,20)(H,18,19)
InChIKeyGBXNROBWLDRXLA-UHFFFAOYSA-N
XLogP1.05
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.05
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

N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137019837
N-(2-amino-2-ethylbutyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137078563
N-(cyclobutylmethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 135880752
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
CID 135569579
butyl 4-[[2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]oxyacetyl]amino]benzoate
CID 135925566
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 135589587
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide
CID 135858537
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyethylamino)ethyl]butanamide
CID 137050012
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(ethylamino)ethyl]hexanamide
CID 137032650
4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide
CID 135964706
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
N-(3-amino-2,2-difluoropropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide;hydrochloride
CID 137081397

Frequently Asked Questions

What is the IUPAC name of N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
The IUPAC name of N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide (CID 154750677) is N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide.
What is the SMILES notation for N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
The canonical SMILES for N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide is CCCCOCCCNC(=O)C/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
The InChIKey is GBXNROBWLDRXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-2-3-10-23-11-6-9-17-15(20)12-18-16-13-7-4-5-8-14(13)24(21,22)19-16/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,17,20)(H,18,19).
What are the key properties of N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide?
N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide has a molecular weight of 353.44 g/mol, XLogP of 1.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide is sourced from PubChem (CID 154750677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).