(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide

C17H21N5O4S — CID 136784782

IUPAC(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
SMILESCc1noc([C@@H](C)NC(=O)[C@@H](/N=C2\NS(=O)(=O)c3ccccc32)C(C)C)n1
InChIInChI=1S/C17H21N5O4S/c1-9(2)14(16(23)18-10(3)17-19-11(4)21-26-17)20-15-12-7-5-6-8-13(12)27(24,25)22-15/h5-10,14H,1-4H3,(H,18,23)(H,20,22)/t10-,14+/m1/s1
InChIKeyHKJLZGLYYWFNPK-YGRLFVJLSA-N
MW391.45 g/mol
LogP1.32
Rot. Bonds5

About (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide (PubChem CID 136784782) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide.

Molecular Properties

Compound Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
PubChem CID136784782
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC Name(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide
SMILESCc1noc([C@@H](C)NC(=O)[C@@H](/N=C2\NS(=O)(=O)c3ccccc32)C(C)C)n1
InChIInChI=1S/C17H21N5O4S/c1-9(2)14(16(23)18-10(3)17-19-11(4)21-26-17)20-15-12-7-5-6-8-13(12)27(24,25)22-15/h5-10,14H,1-4H3,(H,18,23)(H,20,22)/t10-,14+/m1/s1
InChIKeyHKJLZGLYYWFNPK-YGRLFVJLSA-N
XLogP1.32
TPSA126.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 135901543
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-propan-2-ylbutanamide
CID 135925775
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
CID 135794825
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[2-(2-methylphenyl)ethyl]butanamide
CID 135931925
N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
CID 135883976
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 135931955
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-methylpentanamide
CID 135756507
N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 137024784
[1-(4-chloroanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135608956
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoate
CID 135570408
N'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]pyridine-2-carbohydrazide
CID 136827036
1,1-dioxo-N-(1-pyridin-4-ylethyl)-1,2-benzothiazol-3-imine
CID 135893857

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide?
The IUPAC name of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide (CID 136784782) is (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide.
What is the SMILES notation for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide?
The canonical SMILES for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide is Cc1noc([C@@H](C)NC(=O)[C@@H](/N=C2\NS(=O)(=O)c3ccccc32)C(C)C)n1.
What is the InChIKey of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide?
The InChIKey is HKJLZGLYYWFNPK-YGRLFVJLSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-9(2)14(16(23)18-10(3)17-19-11(4)21-26-17)20-15-12-7-5-6-8-13(12)27(24,25)22-15/h5-10,14H,1-4H3,(H,18,23)(H,20,22)/t10-,14+/m1/s1.
What are the key properties of (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide?
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide has a molecular weight of 391.45 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-[(1R)-1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]butanamide is sourced from PubChem (CID 136784782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).