2,4-dichloro-N-(5-sulfanylidene-1,2,4-dithiazol-3-yl)benzamide

C9H4Cl2N2OS3 — CID 763960

IUPAC2,4-dichloro-N-(5-sulfanylidene-1,2,4-dithiazol-3-yl)benzamide
SMILESO=C(Nc1nc(=S)ss1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H4Cl2N2OS3/c10-4-1-2-5(6(11)3-4)7(14)12-8-13-9(15)17-16-8/h1-3H,(H,12,13,14,15)
InChIKeyFZUXLTALLYHROF-UHFFFAOYSA-N
MW323.25 g/mol
LogP4.49
Rot. Bonds2

About 2,4-dichloro-N-(5-sulfanylidene-1,2,4-dithiazol-3-yl)benzamide

2,4-dichloro-N-(5-sulfanylidene-1,2,4-dithiazol-3-yl)benzamide (PubChem CID 763960) has the molecular formula C9H4Cl2N2OS3 and a molecular weight of 323.25 g/mol. Its IUPAC name is 2,4-dichloro-N-(5-sulfanylidene-1,2,4-dithiazol-3-yl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-(5-sulfanylidene-1,2,4-dithiazol-3-yl)benzamide
PubChem CID763960
Molecular FormulaC9H4Cl2N2OS3
Molecular Weight323.25 g/mol
Exact Mass321.89
IUPAC Name2,4-dichloro-N-(5-sulfanylidene-1,2,4-dithiazol-3-yl)benzamide
SMILESO=C(Nc1nc(=S)ss1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C9H4Cl2N2OS3/c10-4-1-2-5(6(11)3-4)7(14)12-8-13-9(15)17-16-8/h1-3H,(H,12,13,14,15)
InChIKeyFZUXLTALLYHROF-UHFFFAOYSA-N
XLogP4.49
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.25
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(5-sulfanylidene-1,2,4-dithiazol-3-yl)benzamide?
The IUPAC name of 2,4-dichloro-N-(5-sulfanylidene-1,2,4-dithiazol-3-yl)benzamide (CID 763960) is 2,4-dichloro-N-(5-sulfanylidene-1,2,4-dithiazol-3-yl)benzamide.
What is the SMILES notation for 2,4-dichloro-N-(5-sulfanylidene-1,2,4-dithiazol-3-yl)benzamide?
The canonical SMILES for 2,4-dichloro-N-(5-sulfanylidene-1,2,4-dithiazol-3-yl)benzamide is O=C(Nc1nc(=S)ss1)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-(5-sulfanylidene-1,2,4-dithiazol-3-yl)benzamide?
The InChIKey is FZUXLTALLYHROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl2N2OS3/c10-4-1-2-5(6(11)3-4)7(14)12-8-13-9(15)17-16-8/h1-3H,(H,12,13,14,15).
What are the key properties of 2,4-dichloro-N-(5-sulfanylidene-1,2,4-dithiazol-3-yl)benzamide?
2,4-dichloro-N-(5-sulfanylidene-1,2,4-dithiazol-3-yl)benzamide has a molecular weight of 323.25 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-(5-sulfanylidene-1,2,4-dithiazol-3-yl)benzamide is sourced from PubChem (CID 763960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).