(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide

C16H19N3O3S — CID 135711275

IUPAC(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide
SMILESC#CCNC(=O)[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)[C@@H](C)CC
InChIInChI=1S/C16H19N3O3S/c1-4-10-17-16(20)14(11(3)5-2)18-15-12-8-6-7-9-13(12)23(21,22)19-15/h1,6-9,11,14H,5,10H2,2-3H3,(H,17,20)(H,18,19)/t11-,14-/m0/s1
InChIKeyVCSMPZGZIIEZKB-FZMZJTMJSA-N
MW333.41 g/mol
LogP0.89
Rot. Bonds5

About (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide

(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide (PubChem CID 135711275) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide
PubChem CID135711275
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide
SMILESC#CCNC(=O)[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)[C@@H](C)CC
InChIInChI=1S/C16H19N3O3S/c1-4-10-17-16(20)14(11(3)5-2)18-15-12-8-6-7-9-13(12)23(21,22)19-15/h1,6-9,11,14H,5,10H2,2-3H3,(H,17,20)(H,18,19)/t11-,14-/m0/s1
InChIKeyVCSMPZGZIIEZKB-FZMZJTMJSA-N
XLogP0.89
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-methylpentanamide
CID 135756507
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylhexanamide
CID 135776952
(2S,3S)-N-[2-(4-chlorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135562857
(2S,3S)-N-cyclopentyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135749969
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanyl-N-prop-2-ynylbutanamide
CID 135711276
N-[4-[[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 135957759
N'-[(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoyl]cyclohexanecarbohydrazide
CID 135795961
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-(3-propan-2-ylphenyl)pentanamide
CID 135857952
[(2R)-1-oxo-1-(prop-2-enylamino)propan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135798303
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135757073
[2-(dimethylamino)-2-oxoethyl] (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanoate
CID 135757071
(2S,3S)-N-[4-(cyclohexylamino)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylpentanamide
CID 135975865

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide?
The IUPAC name of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide (CID 135711275) is (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide.
What is the SMILES notation for (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide?
The canonical SMILES for (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide is C#CCNC(=O)[C@@H](/N=C1\NS(=O)(=O)c2ccccc21)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide?
The InChIKey is VCSMPZGZIIEZKB-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-4-10-17-16(20)14(11(3)5-2)18-15-12-8-6-7-9-13(12)23(21,22)19-15/h1,6-9,11,14H,5,10H2,2-3H3,(H,17,20)(H,18,19)/t11-,14-/m0/s1.
What are the key properties of (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide?
(2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide has a molecular weight of 333.41 g/mol, XLogP of 0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-prop-2-ynylpentanamide is sourced from PubChem (CID 135711275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).