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

C19H21N3O3S2 — CID 136793239

IUPAC(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C19H21N3O3S2/c1-13-7-9-14(10-8-13)20-19(23)16(11-12-26-2)21-18-15-5-3-4-6-17(15)27(24,25)22-18/h3-10,16H,11-12H2,1-2H3,(H,20,23)(H,21,22)/t16-/m1/s1
InChIKeyPNFRBBGYACHMSH-MRXNPFEDSA-N
MW403.53 g/mol
LogP2.79
Rot. Bonds6

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

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide (PubChem CID 136793239) has the molecular formula C19H21N3O3S2 and a molecular weight of 403.53 g/mol. Its IUPAC name is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide.

Molecular Properties

Compound Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide
PubChem CID136793239
Molecular FormulaC19H21N3O3S2
Molecular Weight403.53 g/mol
Exact Mass403.10
IUPAC Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide
SMILESCSCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(C)cc1
InChIInChI=1S/C19H21N3O3S2/c1-13-7-9-14(10-8-13)20-19(23)16(11-12-26-2)21-18-15-5-3-4-6-17(15)27(24,25)22-18/h3-10,16H,11-12H2,1-2H3,(H,20,23)(H,21,22)/t16-/m1/s1
InChIKeyPNFRBBGYACHMSH-MRXNPFEDSA-N
XLogP2.79
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide
CID 135728933
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
CID 135794826
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-prop-2-ynylbutanamide
CID 135711276
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide
CID 136699000
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide
CID 135687294
[2-(methylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
CID 135736564
cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
CID 135736574
(2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide
CID 136699002
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide
CID 135722980
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(4-propan-2-ylphenyl)butanamide
CID 135883987
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 136772361
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]hexanamide
CID 135667539

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide?
The IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide (CID 136793239) is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide.
What is the SMILES notation for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide?
The canonical SMILES for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide is CSCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(C)cc1.
What is the InChIKey of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide?
The InChIKey is PNFRBBGYACHMSH-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21N3O3S2/c1-13-7-9-14(10-8-13)20-19(23)16(11-12-26-2)21-18-15-5-3-4-6-17(15)27(24,25)22-18/h3-10,16H,11-12H2,1-2H3,(H,20,23)(H,21,22)/t16-/m1/s1.
What are the key properties of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide?
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide has a molecular weight of 403.53 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide is sourced from PubChem (CID 136793239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).