(2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide

C19H20N2O3S — CID 6967321

IUPAC(2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide
SMILESC/C(=N/NC(=O)[C@@H](C)Sc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20N2O3S/c1-13(15-8-9-17-18(12-15)24-11-10-23-17)20-21-19(22)14(2)25-16-6-4-3-5-7-16/h3-9,12,14H,10-11H2,1-2H3,(H,21,22)/b20-13-/t14-/m1/s1
InChIKeyZMQADAFXZCVAAO-KELUXRKGSA-N
MW356.45 g/mol
LogP3.48
Rot. Bonds5

About (2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide

(2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide (PubChem CID 6967321) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide
PubChem CID6967321
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide
SMILESC/C(=N/NC(=O)[C@@H](C)Sc1ccccc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H20N2O3S/c1-13(15-8-9-17-18(12-15)24-11-10-23-17)20-21-19(22)14(2)25-16-6-4-3-5-7-16/h3-9,12,14H,10-11H2,1-2H3,(H,21,22)/b20-13-/t14-/m1/s1
InChIKeyZMQADAFXZCVAAO-KELUXRKGSA-N
XLogP3.48
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-phenylethylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5419353
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806394
N-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]benzamide
CID 5416358
N-(1,3-benzodioxol-5-ylmethylideneamino)-2-phenylsulfanylpropanamide
CID 3110495
(1R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2,2-diphenylcyclopropane-1-carboxamide
CID 7241725
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 7457638
(2R)-N-[(Z)-1-(3-bromophenyl)ethylideneamino]-2-(4-methylphenyl)sulfanylpropanamide
CID 126124192
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 19317185
N'-[(Z)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylideneamino]oxamide
CID 9120866
3-(4-chlorophenyl)sulfanyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]propanamide
CID 3108759
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-methyl-N-phenylpropanamide
CID 2606767
N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-methylaniline
CID 9014748

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide?
The IUPAC name of (2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide (CID 6967321) is (2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide.
What is the SMILES notation for (2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide?
The canonical SMILES for (2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide is C/C(=N/NC(=O)[C@@H](C)Sc1ccccc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide?
The InChIKey is ZMQADAFXZCVAAO-KELUXRKGSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-13(15-8-9-17-18(12-15)24-11-10-23-17)20-21-19(22)14(2)25-16-6-4-3-5-7-16/h3-9,12,14H,10-11H2,1-2H3,(H,21,22)/b20-13-/t14-/m1/s1.
What are the key properties of (2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide?
(2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide has a molecular weight of 356.45 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylideneamino]-2-phenylsulfanylpropanamide is sourced from PubChem (CID 6967321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).