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

C20H23N3O3S — CID 135585128

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)C(/N=C2\NS(=O)(=O)c3ccccc32)C(C)C)cc1
InChIInChI=1S/C20H23N3O3S/c1-13(2)18(20(24)21-12-15-10-8-14(3)9-11-15)22-19-16-6-4-5-7-17(16)27(25,26)23-19/h4-11,13,18H,12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyLEEFOXZAVRXFRQ-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.37
Rot. Bonds5

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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 135585128) has the molecular formula C20H23N3O3S and a molecular weight of 385.49 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide
PubChem CID135585128
Molecular FormulaC20H23N3O3S
Molecular Weight385.49 g/mol
Exact Mass385.15
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide
SMILESCc1ccc(CNC(=O)C(/N=C2\NS(=O)(=O)c3ccccc32)C(C)C)cc1
InChIInChI=1S/C20H23N3O3S/c1-13(2)18(20(24)21-12-15-10-8-14(3)9-11-15)22-19-16-6-4-5-7-17(16)27(25,26)23-19/h4-11,13,18H,12H2,1-3H3,(H,21,24)(H,22,23)
InChIKeyLEEFOXZAVRXFRQ-UHFFFAOYSA-N
XLogP2.37
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide (CID 135585128) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide is Cc1ccc(CNC(=O)C(/N=C2\NS(=O)(=O)c3ccccc32)C(C)C)cc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide?
The InChIKey is LEEFOXZAVRXFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S/c1-13(2)18(20(24)21-12-15-10-8-14(3)9-11-15)22-19-16-6-4-5-7-17(16)27(25,26)23-19/h4-11,13,18H,12H2,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 385.49 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 135585128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).