N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide

C13H16N2O3S2 — CID 137045313

IUPACN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide
SMILESCC1(CC(=O)N/N=C\c2ccc(O)c(O)c2)SCCS1
InChIInChI=1S/C13H16N2O3S2/c1-13(19-4-5-20-13)7-12(18)15-14-8-9-2-3-10(16)11(17)6-9/h2-3,6,8,16-17H,4-5,7H2,1H3,(H,15,18)/b14-8-
InChIKeyKTFLTEXLQRSHFL-ZSOIEALJSA-N
MW312.42 g/mol
LogP2.13
Rot. Bonds4

About N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide

N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide (PubChem CID 137045313) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide.

Molecular Properties

Compound NameN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide
PubChem CID137045313
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC NameN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide
SMILESCC1(CC(=O)N/N=C\c2ccc(O)c(O)c2)SCCS1
InChIInChI=1S/C13H16N2O3S2/c1-13(19-4-5-20-13)7-12(18)15-14-8-9-2-3-10(16)11(17)6-9/h2-3,6,8,16-17H,4-5,7H2,1H3,(H,15,18)/b14-8-
InChIKeyKTFLTEXLQRSHFL-ZSOIEALJSA-N
XLogP2.13
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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

2-(1-adamantyl)-N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide
CID 135816259
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-hydroxyacetamide
CID 135435759
N-[(3,4-dihydroxyphenyl)methylideneamino]hexanamide
CID 2317832
N-[(3,4-dihydroxyphenyl)methylideneamino]-4-hydroxybutanamide
CID 5021089
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]acetamide;hydrate
CID 139076968
N-[(Z)-(3-bromo-4-hydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dioxolan-2-yl)acetamide
CID 136713309
N-[(3,4-dihydroxyphenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 805233
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(3-methylanilino)acetamide
CID 135420053
2-(2-methyl-1,3-dithiolan-2-yl)-N-[(Z)-(2-nitrophenyl)methylideneamino]acetamide
CID 6219950
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide
CID 6219987
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2,6-dimethylphenoxy)acetamide
CID 135615101
2-(1-adamantyl)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135816260

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide?
The IUPAC name of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide (CID 137045313) is N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide.
What is the SMILES notation for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide?
The canonical SMILES for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide is CC1(CC(=O)N/N=C\c2ccc(O)c(O)c2)SCCS1.
What is the InChIKey of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide?
The InChIKey is KTFLTEXLQRSHFL-ZSOIEALJSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-13(19-4-5-20-13)7-12(18)15-14-8-9-2-3-10(16)11(17)6-9/h2-3,6,8,16-17H,4-5,7H2,1H3,(H,15,18)/b14-8-.
What are the key properties of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide?
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide has a molecular weight of 312.42 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-1,3-dithiolan-2-yl)acetamide is sourced from PubChem (CID 137045313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).