4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide

C21H25N3O3S — CID 135964706

IUPAC4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide
SMILESCCCCc1ccc(C(=O)NCCC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-3-7-16-10-12-17(13-11-16)21(25)23-15-6-14-22-20-18-8-4-5-9-19(18)28(26,27)24-20/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,22,24)(H,23,25)
InChIKeyLEJXZSQKHAVUHR-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.89
Rot. Bonds8

About 4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide

4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide (PubChem CID 135964706) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide.

Molecular Properties

Compound Name4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide
PubChem CID135964706
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide
SMILESCCCCc1ccc(C(=O)NCCC/N=C2\NS(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C21H25N3O3S/c1-2-3-7-16-10-12-17(13-11-16)21(25)23-15-6-14-22-20-18-8-4-5-9-19(18)28(26,27)24-20/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,22,24)(H,23,25)
InChIKeyLEJXZSQKHAVUHR-UHFFFAOYSA-N
XLogP2.89
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.89
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-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-4-methylbenzamide
CID 136644396
[2-(4-butylphenyl)-2-oxoethyl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135935017
N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]-2-methylpropanamide
CID 137258089
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylethyl)butanamide
CID 135976908
N-(3-butoxypropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 154750677
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
CID 135873707
[2-(4-butylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135828264
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl 4-methylbenzoate
CID 143285462
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
CID 135569579
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-(2-methylanilino)-2-oxoethyl]-N-propylhexanamide
CID 135993438
N-[2-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoylamino]ethyl]furan-2-carboxamide
CID 135900282

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide?
The IUPAC name of 4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide (CID 135964706) is 4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide.
What is the SMILES notation for 4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide?
The canonical SMILES for 4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide is CCCCc1ccc(C(=O)NCCC/N=C2\NS(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of 4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide?
The InChIKey is LEJXZSQKHAVUHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-2-3-7-16-10-12-17(13-11-16)21(25)23-15-6-14-22-20-18-8-4-5-9-19(18)28(26,27)24-20/h4-5,8-13H,2-3,6-7,14-15H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide?
4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide has a molecular weight of 399.52 g/mol, XLogP of 2.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propyl]benzamide is sourced from PubChem (CID 135964706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).