(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide

C17H19N3O3S3 — CID 136820349

IUPAC(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide
SMILESC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCSCc1cccs1
InChIInChI=1S/C17H19N3O3S3/c1-12(17(21)18-8-10-24-11-13-5-4-9-25-13)19-16-14-6-2-3-7-15(14)26(22,23)20-16/h2-7,9,12H,8,10-11H2,1H3,(H,18,21)(H,19,20)/t12-/m1/s1
InChIKeyHTSDMWKHQYXUFM-GFCCVEGCSA-N
MW409.56 g/mol
LogP2.22
Rot. Bonds7

About (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide (PubChem CID 136820349) has the molecular formula C17H19N3O3S3 and a molecular weight of 409.56 g/mol. Its IUPAC name is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide
PubChem CID136820349
Molecular FormulaC17H19N3O3S3
Molecular Weight409.56 g/mol
Exact Mass409.06
IUPAC Name(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide
SMILESC[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCSCc1cccs1
InChIInChI=1S/C17H19N3O3S3/c1-12(17(21)18-8-10-24-11-13-5-4-9-25-13)19-16-14-6-2-3-7-15(14)26(22,23)20-16/h2-7,9,12H,8,10-11H2,1H3,(H,18,21)(H,19,20)/t12-/m1/s1
InChIKeyHTSDMWKHQYXUFM-GFCCVEGCSA-N
XLogP2.22
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 52.22
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

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 135680039
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]propanamide
CID 135773516
(2S)-N-[2-(4-chlorophenoxy)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135800332
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 135625180
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-propylphenyl)propanamide
CID 135722980
(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
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-thiophen-2-ylpropan-1-ol
CID 137249028
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[2-(2-methylphenyl)ethyl]butanamide
CID 135931925
N-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride
CID 137077497
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135447658
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-1-piperidin-1-ylpropan-1-one
CID 135767975

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide?
The IUPAC name of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide (CID 136820349) is (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide is C[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCCSCc1cccs1.
What is the InChIKey of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide?
The InChIKey is HTSDMWKHQYXUFM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H19N3O3S3/c1-12(17(21)18-8-10-24-11-13-5-4-9-25-13)19-16-14-6-2-3-7-15(14)26(22,23)20-16/h2-7,9,12H,8,10-11H2,1H3,(H,18,21)(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide?
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide has a molecular weight of 409.56 g/mol, XLogP of 2.22, 7 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]-N-[2-(thiophen-2-ylmethylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 136820349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).