2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide

C19H21N3O3S — CID 135953904

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide
SMILESCC(C)[C@@H](NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C19H21N3O3S/c1-13(2)18(14-8-4-3-5-9-14)21-17(23)12-20-19-15-10-6-7-11-16(15)26(24,25)22-19/h3-11,13,18H,12H2,1-2H3,(H,20,22)(H,21,23)/t18-/m1/s1
InChIKeyMARZHJXKYGHWSN-GOSISDBHSA-N
MW371.46 g/mol
LogP2.24
Rot. Bonds5

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide (PubChem CID 135953904) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide
PubChem CID135953904
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide
SMILESCC(C)[C@@H](NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1
InChIInChI=1S/C19H21N3O3S/c1-13(2)18(14-8-4-3-5-9-14)21-17(23)12-20-19-15-10-6-7-11-16(15)26(24,25)22-19/h3-11,13,18H,12H2,1-2H3,(H,20,22)(H,21,23)/t18-/m1/s1
InChIKeyMARZHJXKYGHWSN-GOSISDBHSA-N
XLogP2.24
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-(4-propan-2-ylphenyl)propyl]propanamide
CID 136718557
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]-4-methylpentanoic acid
CID 136949455
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
CID 135952298
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]acetamide
CID 135912779
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]acetamide
CID 135912778
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135905115
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1S)-3-methyl-1-phenylbutyl]propanamide
CID 135905206
N-(2-aminoethyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137019837
N-[2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]ethyl]benzamide
CID 135858581
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-prop-2-enylsulfanylphenyl)acetamide
CID 135995517
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 135589587
N-(2-amino-2-ethylbutyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetamide
CID 137078563

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide (CID 135953904) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide is CC(C)[C@@H](NC(=O)C/N=C1\NS(=O)(=O)c2ccccc21)c1ccccc1.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide?
The InChIKey is MARZHJXKYGHWSN-GOSISDBHSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-13(2)18(14-8-4-3-5-9-14)21-17(23)12-20-19-15-10-6-7-11-16(15)26(24,25)22-19/h3-11,13,18H,12H2,1-2H3,(H,20,22)(H,21,23)/t18-/m1/s1.
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide has a molecular weight of 371.46 g/mol, XLogP of 2.24, 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]-N-[(1R)-2-methyl-1-phenylpropyl]acetamide is sourced from PubChem (CID 135953904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).