N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

C13H18N4O3S — CID 137024784

IUPACN-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N[C@@H](C)CN
InChIInChI=1S/C13H18N4O3S/c1-8(7-14)15-13(18)9(2)16-12-10-5-3-4-6-11(10)21(19,20)17-12/h3-6,8-9H,7,14H2,1-2H3,(H,15,18)(H,16,17)/t8-,9?/m0/s1
InChIKeyHQOIFCPYANBAGJ-IENPIDJESA-N
MW310.38 g/mol
LogP-0.42
Rot. Bonds4

About N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide

N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (PubChem CID 137024784) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
PubChem CID137024784
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
SMILESCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N[C@@H](C)CN
InChIInChI=1S/C13H18N4O3S/c1-8(7-14)15-13(18)9(2)16-12-10-5-3-4-6-11(10)21(19,20)17-12/h3-6,8-9H,7,14H2,1-2H3,(H,15,18)(H,16,17)/t8-,9?/m0/s1
InChIKeyHQOIFCPYANBAGJ-IENPIDJESA-N
XLogP-0.42
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-fluorophenyl)ethyl]propanamide
CID 135889060
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756801
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methyl-N-propan-2-ylbutanamide
CID 135925775
N-[2-(aminomethyl)cyclopentyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide;hydrochloride
CID 137077497
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methoxyphenyl)methyl]propanamide
CID 135625180
N-(3-amino-2-methylpropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylpentanamide;hydrochloride
CID 137036778
[(2R)-1-amino-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135597873
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135596448
(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
CID 136942129
N'-[(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]pyridine-2-carbohydrazide
CID 136827036
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-methylpentanamide
CID 135756507
(2S)-N-[4-(difluoromethoxy)phenyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135625193

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide (CID 137024784) is N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is CC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)N[C@@H](C)CN.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
The InChIKey is HQOIFCPYANBAGJ-IENPIDJESA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-8(7-14)15-13(18)9(2)16-12-10-5-3-4-6-11(10)21(19,20)17-12/h3-6,8-9H,7,14H2,1-2H3,(H,15,18)(H,16,17)/t8-,9?/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide?
N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide has a molecular weight of 310.38 g/mol, XLogP of -0.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide is sourced from PubChem (CID 137024784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).