2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide

C13H12N4O4S — CID 171347791

IUPAC2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CC1C(=O)NC(=S)NC1=O)N/N=C/c1ccccc1O
InChIInChI=1S/C13H12N4O4S/c18-9-4-2-1-3-7(9)6-14-17-10(19)5-8-11(20)15-13(22)16-12(8)21/h1-4,6,8,18H,5H2,(H,17,19)(H2,15,16,20,21,22)/b14-6+
InChIKeyABZOLXRYULNSOQ-MKMNVTDBSA-N
MW320.33 g/mol
LogP-0.62
Rot. Bonds4

About 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide

2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 171347791) has the molecular formula C13H12N4O4S and a molecular weight of 320.33 g/mol. Its IUPAC name is 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
PubChem CID171347791
Molecular FormulaC13H12N4O4S
Molecular Weight320.33 g/mol
Exact Mass320.06
IUPAC Name2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
SMILESO=C(CC1C(=O)NC(=S)NC1=O)N/N=C/c1ccccc1O
InChIInChI=1S/C13H12N4O4S/c18-9-4-2-1-3-7(9)6-14-17-10(19)5-8-11(20)15-13(22)16-12(8)21/h1-4,6,8,18H,5H2,(H,17,19)(H2,15,16,20,21,22)/b14-6+
InChIKeyABZOLXRYULNSOQ-MKMNVTDBSA-N
XLogP-0.62
TPSA119.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.33
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide (CID 171347791) is 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is O=C(CC1C(=O)NC(=S)NC1=O)N/N=C/c1ccccc1O.
What is the InChIKey of 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
The InChIKey is ABZOLXRYULNSOQ-MKMNVTDBSA-N. The full InChI is InChI=1S/C13H12N4O4S/c18-9-4-2-1-3-7(9)6-14-17-10(19)5-8-11(20)15-13(22)16-12(8)21/h1-4,6,8,18H,5H2,(H,17,19)(H2,15,16,20,21,22)/b14-6+.
What are the key properties of 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide?
2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 320.33 g/mol, XLogP of -0.62, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 171347791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).