N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dithiane-2-carboxamide

C12H14N2O2S2 — CID 135520023

IUPACN-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dithiane-2-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)C1SCCCS1
InChIInChI=1S/C12H14N2O2S2/c15-10-5-2-1-4-9(10)8-13-14-11(16)12-17-6-3-7-18-12/h1-2,4-5,8,12,15H,3,6-7H2,(H,14,16)/b13-8+
InChIKeyBFPOBDYFUOHZEZ-MDWZMJQESA-N
MW282.39 g/mol
LogP2.04
Rot. Bonds3

About N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dithiane-2-carboxamide

N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dithiane-2-carboxamide (PubChem CID 135520023) has the molecular formula C12H14N2O2S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dithiane-2-carboxamide
PubChem CID135520023
Molecular FormulaC12H14N2O2S2
Molecular Weight282.39 g/mol
Exact Mass282.05
IUPAC NameN-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dithiane-2-carboxamide
SMILESO=C(N/N=C/c1ccccc1O)C1SCCCS1
InChIInChI=1S/C12H14N2O2S2/c15-10-5-2-1-4-9(10)8-13-14-11(16)12-17-6-3-7-18-12/h1-2,4-5,8,12,15H,3,6-7H2,(H,14,16)/b13-8+
InChIKeyBFPOBDYFUOHZEZ-MDWZMJQESA-N
XLogP2.04
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dithiane-2-carboxamide?
The IUPAC name of N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dithiane-2-carboxamide (CID 135520023) is N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dithiane-2-carboxamide.
What is the SMILES notation for N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dithiane-2-carboxamide?
The canonical SMILES for N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dithiane-2-carboxamide is O=C(N/N=C/c1ccccc1O)C1SCCCS1.
What is the InChIKey of N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dithiane-2-carboxamide?
The InChIKey is BFPOBDYFUOHZEZ-MDWZMJQESA-N. The full InChI is InChI=1S/C12H14N2O2S2/c15-10-5-2-1-4-9(10)8-13-14-11(16)12-17-6-3-7-18-12/h1-2,4-5,8,12,15H,3,6-7H2,(H,14,16)/b13-8+.
What are the key properties of N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dithiane-2-carboxamide?
N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dithiane-2-carboxamide has a molecular weight of 282.39 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-hydroxyphenyl)methylideneamino]-1,3-dithiane-2-carboxamide is sourced from PubChem (CID 135520023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).