N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide

C16H17F2N5O3S2 — CID 135994898

IUPACN-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C16H17F2N5O3S2/c1-2-3-7-10(14(24)20-16-22-21-15(27-16)12(17)18)19-13-9-6-4-5-8-11(9)28(25,26)23-13/h4-6,8,10,12H,2-3,7H2,1H3,(H,19,23)(H,20,22,24)
InChIKeyLFYSNFGKKSFHTL-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.71
Rot. Bonds7

About N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide

N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (PubChem CID 135994898) has the molecular formula C16H17F2N5O3S2 and a molecular weight of 429.47 g/mol. Its IUPAC name is N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.

Molecular Properties

Compound NameN-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
PubChem CID135994898
Molecular FormulaC16H17F2N5O3S2
Molecular Weight429.47 g/mol
Exact Mass429.07
IUPAC NameN-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESCCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1nnc(C(F)F)s1
InChIInChI=1S/C16H17F2N5O3S2/c1-2-3-7-10(14(24)20-16-22-21-15(27-16)12(17)18)19-13-9-6-4-5-8-11(9)28(25,26)23-13/h4-6,8,10,12H,2-3,7H2,1H3,(H,19,23)(H,20,22,24)
InChIKeyLFYSNFGKKSFHTL-UHFFFAOYSA-N
XLogP2.71
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.71
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

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methoxy-1,3-benzothiazol-2-yl)hexanamide
CID 135883173
(2R)-N-cyclopropyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135898097
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137052611
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylhexanamide
CID 135776952
(2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135877124
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
CID 135873707
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
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]hexanamide
CID 135667539
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]hexanamide
CID 135908790
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide
CID 136692957
N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135767246

Frequently Asked Questions

What is the IUPAC name of N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The IUPAC name of N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (CID 135994898) is N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.
What is the SMILES notation for N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The canonical SMILES for N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is CCCCC(/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1nnc(C(F)F)s1.
What is the InChIKey of N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The InChIKey is LFYSNFGKKSFHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N5O3S2/c1-2-3-7-10(14(24)20-16-22-21-15(27-16)12(17)18)19-13-9-6-4-5-8-11(9)28(25,26)23-13/h4-6,8,10,12H,2-3,7H2,1H3,(H,19,23)(H,20,22,24).
What are the key properties of N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide has a molecular weight of 429.47 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is sourced from PubChem (CID 135994898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).