(3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H16N2O3S — CID 2593497

IUPAC(3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCSc1ccc(C=NNC(=O)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C17H16N2O3S/c1-23-13-8-6-12(7-9-13)10-18-19-17(20)16-11-21-14-4-2-3-5-15(14)22-16/h2-10,16H,11H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyLRMPTSJJALHPLZ-INIZCTEOSA-N
MW328.39 g/mol
LogP2.70
Rot. Bonds4

About (3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2593497) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2593497
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCSc1ccc(C=NNC(=O)[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C17H16N2O3S/c1-23-13-8-6-12(7-9-13)10-18-19-17(20)16-11-21-14-4-2-3-5-15(14)22-16/h2-10,16H,11H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyLRMPTSJJALHPLZ-INIZCTEOSA-N
XLogP2.70
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 52.70
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'}

Analyze (3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
(3R)-N-[(E)-[4-(dimethylamino)phenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 6883288
(3R)-N-[(4-tert-butylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 790589
4-[[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoic acid
CID 790636
methyl 4-[(E)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 6898448
(3R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5406917
(3R)-N-[(Z)-(4-piperidin-1-ylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7965511
(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400632
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3S)-N-[(E)-(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7407899
N-[(5-methylfuran-2-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837239

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2593497) is (3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CSc1ccc(C=NNC(=O)[C@@H]2COc3ccccc3O2)cc1.
What is the InChIKey of (3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is LRMPTSJJALHPLZ-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-23-13-8-6-12(7-9-13)10-18-19-17(20)16-11-21-14-4-2-3-5-15(14)22-16/h2-10,16H,11H2,1H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-methylsulfanylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2593497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).