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

C20H23N3O3S3 — CID 136699000

IUPAC(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide
SMILESCSCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCSc1ccccc1
InChIInChI=1S/C20H23N3O3S3/c1-27-13-11-17(20(24)21-12-14-28-15-7-3-2-4-8-15)22-19-16-9-5-6-10-18(16)29(25,26)23-19/h2-10,17H,11-14H2,1H3,(H,21,24)(H,22,23)/t17-/m1/s1
InChIKeyBEBVMXYSLCDHGQ-QGZVFWFLSA-N
MW449.62 g/mol
LogP2.76
Rot. Bonds9

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

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide (PubChem CID 136699000) has the molecular formula C20H23N3O3S3 and a molecular weight of 449.62 g/mol. Its IUPAC name is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide
PubChem CID136699000
Molecular FormulaC20H23N3O3S3
Molecular Weight449.62 g/mol
Exact Mass449.09
IUPAC Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide
SMILESCSCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCSc1ccccc1
InChIInChI=1S/C20H23N3O3S3/c1-27-13-11-17(20(24)21-12-14-28-15-7-3-2-4-8-15)22-19-16-9-5-6-10-18(16)29(25,26)23-19/h2-10,17H,11-14H2,1H3,(H,21,24)(H,22,23)/t17-/m1/s1
InChIKeyBEBVMXYSLCDHGQ-QGZVFWFLSA-N
XLogP2.76
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide
CID 135687294
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-prop-2-ynylbutanamide
CID 135711276
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
CID 135794826
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)-4-methylsulfanylbutanamide
CID 136793239
(2R)-N-[(3-chlorophenyl)methyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanamide
CID 136699002
[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
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(3-methylphenoxy)phenyl]-4-methylsulfanylbutanamide
CID 135728933
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137052610
(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
CID 136942129
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
CID 135873707
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]hexanamide
CID 135908790

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide?
The IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide (CID 136699000) is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide.
What is the SMILES notation for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide?
The canonical SMILES for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide is CSCC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCSc1ccccc1.
What is the InChIKey of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide?
The InChIKey is BEBVMXYSLCDHGQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N3O3S3/c1-27-13-11-17(20(24)21-12-14-28-15-7-3-2-4-8-15)22-19-16-9-5-6-10-18(16)29(25,26)23-19/h2-10,17H,11-14H2,1H3,(H,21,24)(H,22,23)/t17-/m1/s1.
What are the key properties of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide?
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide has a molecular weight of 449.62 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-(2-phenylsulfanylethyl)butanamide is sourced from PubChem (CID 136699000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).