4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide

C19H21N3O3S — CID 135976908

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)NCCc1ccccc1
InChIInChI=1S/C19H21N3O3S/c23-18(20-14-12-15-7-2-1-3-8-15)11-6-13-21-19-16-9-4-5-10-17(16)26(24,25)22-19/h1-5,7-10H,6,11-14H2,(H,20,23)(H,21,22)
InChIKeyQLPHUUDXZHSEBB-UHFFFAOYSA-N
MW371.46 g/mol
LogP1.86
Rot. Bonds7

About 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide (PubChem CID 135976908) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
PubChem CID135976908
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)NCCc1ccccc1
InChIInChI=1S/C19H21N3O3S/c23-18(20-14-12-15-7-2-1-3-8-15)11-6-13-21-19-16-9-4-5-10-17(16)26(24,25)22-19/h1-5,7-10H,6,11-14H2,(H,20,23)(H,21,22)
InChIKeyQLPHUUDXZHSEBB-UHFFFAOYSA-N
XLogP1.86
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzylsulfanylethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135703429
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
(2R)-2-[4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]propanoic acid
CID 136942132
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide
CID 135623909
N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137064330
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
CID 137150976
N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide
CID 135900282
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
CID 135569579
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-2-methylpropanamide
CID 137258089
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 135995514
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-piperidin-4-ylbutanamide
CID 137019861

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide (CID 135976908) is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide is O=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)NCCc1ccccc1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide?
The InChIKey is QLPHUUDXZHSEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O3S/c23-18(20-14-12-15-7-2-1-3-8-15)11-6-13-21-19-16-9-4-5-10-17(16)26(24,25)22-19/h1-5,7-10H,6,11-14H2,(H,20,23)(H,21,22).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide has a molecular weight of 371.46 g/mol, XLogP of 1.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 135976908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).