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

C17H16ClN3O3S — CID 135460681

IUPACN-(4-chlorophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O3S/c18-12-7-9-13(10-8-12)20-16(22)6-3-11-19-17-14-4-1-2-5-15(14)25(23,24)21-17/h1-2,4-5,7-10H,3,6,11H2,(H,19,21)(H,20,22)
InChIKeyNOAPFJGUTRNLGU-UHFFFAOYSA-N
MW377.85 g/mol
LogP2.80
Rot. Bonds5

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

N-(4-chlorophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide (PubChem CID 135460681) has the molecular formula C17H16ClN3O3S and a molecular weight of 377.85 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
PubChem CID135460681
Molecular FormulaC17H16ClN3O3S
Molecular Weight377.85 g/mol
Exact Mass377.06
IUPAC NameN-(4-chlorophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide
SMILESO=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1
InChIInChI=1S/C17H16ClN3O3S/c18-12-7-9-13(10-8-12)20-16(22)6-3-11-19-17-14-4-1-2-5-15(14)25(23,24)21-17/h1-2,4-5,7-10H,3,6,11H2,(H,19,21)(H,20,22)
InChIKeyNOAPFJGUTRNLGU-UHFFFAOYSA-N
XLogP2.80
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?
The IUPAC name of N-(4-chlorophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide (CID 135460681) is N-(4-chlorophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?
The canonical SMILES for N-(4-chlorophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide is O=C(CCC/N=C1\NS(=O)(=O)c2ccccc21)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?
The InChIKey is NOAPFJGUTRNLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3S/c18-12-7-9-13(10-8-12)20-16(22)6-3-11-19-17-14-4-1-2-5-15(14)25(23,24)21-17/h1-2,4-5,7-10H,3,6,11H2,(H,19,21)(H,20,22).
What are the key properties of N-(4-chlorophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide?
N-(4-chlorophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide has a molecular weight of 377.85 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanamide is sourced from PubChem (CID 135460681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).