(2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide

C19H21N3O3S — CID 40507810

IUPAC(2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
SMILESC=CCOc1ccc(/C=N\NC(=O)[C@H](C)Sc2ccccn2)cc1OC
InChIInChI=1S/C19H21N3O3S/c1-4-11-25-16-9-8-15(12-17(16)24-3)13-21-22-19(23)14(2)26-18-7-5-6-10-20-18/h4-10,12-14H,1,11H2,2-3H3,(H,22,23)/b21-13-/t14-/m0/s1
InChIKeyNNIJETMDBTWCID-DTHVTWRFSA-N
MW371.46 g/mol
LogP3.29
Rot. Bonds9

About (2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide

(2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide (PubChem CID 40507810) has the molecular formula C19H21N3O3S and a molecular weight of 371.46 g/mol. Its IUPAC name is (2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
PubChem CID40507810
Molecular FormulaC19H21N3O3S
Molecular Weight371.46 g/mol
Exact Mass371.13
IUPAC Name(2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
SMILESC=CCOc1ccc(/C=N\NC(=O)[C@H](C)Sc2ccccn2)cc1OC
InChIInChI=1S/C19H21N3O3S/c1-4-11-25-16-9-8-15(12-17(16)24-3)13-21-22-19(23)14(2)26-18-7-5-6-10-20-18/h4-10,12-14H,1,11H2,2-3H3,(H,22,23)/b21-13-/t14-/m0/s1
InChIKeyNNIJETMDBTWCID-DTHVTWRFSA-N
XLogP3.29
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
CID 46497943
2-hydroxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide
CID 3247960
N-[(2,3-dimethoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
CID 4102205
N'-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-propan-2-yloxamide
CID 8989358
N-[(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide
CID 4272831
(2S)-2-benzylsulfanyl-N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]propanamide
CID 7330099
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 126126513
(2R)-N-(3-hydroxy-4-methoxyphenyl)-2-pyridin-2-ylsulfanylpropanamide
CID 99802302
N-[(E)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 126022963
N-(2-bromophenyl)-N'-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]oxamide
CID 94847093
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-oxo-3H-phthalazine-1-carboxamide
CID 9177119
5-bromo-2-methoxy-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 6275932

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide?
The IUPAC name of (2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide (CID 40507810) is (2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide.
What is the SMILES notation for (2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide?
The canonical SMILES for (2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide is C=CCOc1ccc(/C=N\NC(=O)[C@H](C)Sc2ccccn2)cc1OC.
What is the InChIKey of (2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide?
The InChIKey is NNIJETMDBTWCID-DTHVTWRFSA-N. The full InChI is InChI=1S/C19H21N3O3S/c1-4-11-25-16-9-8-15(12-17(16)24-3)13-21-22-19(23)14(2)26-18-7-5-6-10-20-18/h4-10,12-14H,1,11H2,2-3H3,(H,22,23)/b21-13-/t14-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide?
(2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide has a molecular weight of 371.46 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-pyridin-2-ylsulfanylpropanamide is sourced from PubChem (CID 40507810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).