(3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C18H17N3O6 — CID 136911335

IUPAC(3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(CNC(=O)[C@@H]1COc2ccccc2O1)N/N=C\c1ccc(O)cc1O
InChIInChI=1S/C18H17N3O6/c22-12-6-5-11(13(23)7-12)8-20-21-17(24)9-19-18(25)16-10-26-14-3-1-2-4-15(14)27-16/h1-8,16,22-23H,9-10H2,(H,19,25)(H,21,24)/b20-8-/t16-/m0/s1
InChIKeyYPJXIHQWOKEBEG-AAOXPJKVSA-N
MW371.35 g/mol
LogP0.50
Rot. Bonds5

About (3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 136911335) has the molecular formula C18H17N3O6 and a molecular weight of 371.35 g/mol. Its IUPAC name is (3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID136911335
Molecular FormulaC18H17N3O6
Molecular Weight371.35 g/mol
Exact Mass371.11
IUPAC Name(3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESO=C(CNC(=O)[C@@H]1COc2ccccc2O1)N/N=C\c1ccc(O)cc1O
InChIInChI=1S/C18H17N3O6/c22-12-6-5-11(13(23)7-12)8-20-21-17(24)9-19-18(25)16-10-26-14-3-1-2-4-15(14)27-16/h1-8,16,22-23H,9-10H2,(H,19,25)(H,21,24)/b20-8-/t16-/m0/s1
InChIKeyYPJXIHQWOKEBEG-AAOXPJKVSA-N
XLogP0.50
TPSA129.48 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 50.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757954
(3R)-N-[2-[(2Z)-2-[[4-(diethylamino)-2-hydroxyphenyl]methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136774324
N-[2-[(2E)-2-[(2,4-dichlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46859010
N-[(E)-(2,5-dihydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135536549
(3R)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757946
(3R)-N-[2-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136907738
(3S)-N-[(E)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688081
(3S)-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136757951
(3R)-N-[2-[(2Z)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7514129
N-[2-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 135644980
N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 136732643
(3R)-N-[(Z)-(5-hydroxy-2-nitrophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400940

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 136911335) is (3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is O=C(CNC(=O)[C@@H]1COc2ccccc2O1)N/N=C\c1ccc(O)cc1O.
What is the InChIKey of (3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is YPJXIHQWOKEBEG-AAOXPJKVSA-N. The full InChI is InChI=1S/C18H17N3O6/c22-12-6-5-11(13(23)7-12)8-20-21-17(24)9-19-18(25)16-10-26-14-3-1-2-4-15(14)27-16/h1-8,16,22-23H,9-10H2,(H,19,25)(H,21,24)/b20-8-/t16-/m0/s1.
What are the key properties of (3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 371.35 g/mol, XLogP of 0.50, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 136911335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).