(2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide

C19H19F2N3O3S — CID 135877124

IUPAC(2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESCCCC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H19F2N3O3S/c1-2-3-7-16(19(25)22-12-9-10-14(20)15(21)11-12)23-18-13-6-4-5-8-17(13)28(26,27)24-18/h4-6,8-11,16H,2-3,7H2,1H3,(H,22,25)(H,23,24)/t16-/m0/s1
InChIKeyNTMCJYDQJPOCEW-INIZCTEOSA-N
MW407.44 g/mol
LogP3.20
Rot. Bonds6

About (2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide

(2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (PubChem CID 135877124) has the molecular formula C19H19F2N3O3S and a molecular weight of 407.44 g/mol. Its IUPAC name is (2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.

Molecular Properties

Compound Name(2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
PubChem CID135877124
Molecular FormulaC19H19F2N3O3S
Molecular Weight407.44 g/mol
Exact Mass407.11
IUPAC Name(2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
SMILESCCCC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H19F2N3O3S/c1-2-3-7-16(19(25)22-12-9-10-14(20)15(21)11-12)23-18-13-6-4-5-8-17(13)28(26,27)24-18/h4-6,8-11,16H,2-3,7H2,1H3,(H,22,25)(H,23,24)/t16-/m0/s1
InChIKeyNTMCJYDQJPOCEW-INIZCTEOSA-N
XLogP3.20
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1H-inden-5-yl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135767246
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 137052611
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(4-fluorophenyl)ethyl]hexanamide
CID 135873707
2-methoxyethyl N-[3-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]phenyl]carbamate
CID 135994884
N-(3-aminopropyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide;hydrochloride
CID 137052610
(2R)-N-cyclopropyl-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135898097
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-prop-2-ynylhexanamide
CID 135776952
(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
(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2R)-3-hydroxy-2-phenylpropyl]hexanamide
CID 136692957
N-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide
CID 135994898
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[3-methoxy-4-(2-oxopyrrolidin-1-yl)phenyl]hexanamide
CID 135881289

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The IUPAC name of (2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide (CID 135877124) is (2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide.
What is the SMILES notation for (2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The canonical SMILES for (2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is CCCC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of (2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
The InChIKey is NTMCJYDQJPOCEW-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19F2N3O3S/c1-2-3-7-16(19(25)22-12-9-10-14(20)15(21)11-12)23-18-13-6-4-5-8-17(13)28(26,27)24-18/h4-6,8-11,16H,2-3,7H2,1H3,(H,22,25)(H,23,24)/t16-/m0/s1.
What are the key properties of (2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide?
(2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide has a molecular weight of 407.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-difluorophenyl)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanamide is sourced from PubChem (CID 135877124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).