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

C19H21N3O4S — CID 135623909

IUPAC4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCOc1cccc(CNC(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C19H21N3O4S/c1-26-15-7-4-6-14(12-15)13-21-18(23)10-5-11-20-19-16-8-2-3-9-17(16)27(24,25)22-19/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,20,22)(H,21,23)
InChIKeyKNTALDOJSSWFNE-UHFFFAOYSA-N
MW387.46 g/mol
LogP1.83
Rot. Bonds7

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

4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide (PubChem CID 135623909) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide
PubChem CID135623909
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide
SMILESCOc1cccc(CNC(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)c1
InChIInChI=1S/C19H21N3O4S/c1-26-15-7-4-6-14(12-15)13-21-18(23)10-5-11-20-19-16-8-2-3-9-17(16)27(24,25)22-19/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,20,22)(H,21,23)
InChIKeyKNTALDOJSSWFNE-UHFFFAOYSA-N
XLogP1.83
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.83
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

3-[[6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]methyl]-N-methylbenzamide
CID 135900292
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-methoxy-3-(4-methoxyphenyl)phenyl]butanamide
CID 135798342
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]-3-methoxybenzamide
CID 135858537
N-[[3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propoxy]phenyl]methyl]cyclohexanamine
CID 135797611
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-methoxyethyl)propanamide
CID 135569579
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-[(3-fluorophenoxy)methyl]phenyl]hexanamide
CID 135973893
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)hexanamide
CID 137275628
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 3,5-dimethoxybenzoate
CID 135428340
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylpropanamide
CID 135549192
N-(3-aminobutyl)-6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137064330
N-[(3-methoxyphenyl)methyl]-3-sulfanylpropanamide
CID 107023733
2-chloro-N-[(3-methoxyphenyl)methyl]acetamide
CID 4839545

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide?
The IUPAC name of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide (CID 135623909) is 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide?
The canonical SMILES for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide is COc1cccc(CNC(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)c1.
What is the InChIKey of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide?
The InChIKey is KNTALDOJSSWFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-26-15-7-4-6-14(12-15)13-21-18(23)10-5-11-20-19-16-8-2-3-9-17(16)27(24,25)22-19/h2-4,6-9,12H,5,10-11,13H2,1H3,(H,20,22)(H,21,23).
What are the key properties of 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide?
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide has a molecular weight of 387.46 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 135623909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).