2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide

C9H4Cl5N3S — CID 170692251

IUPAC2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide
SMILESN/C(=N\c1nc2c(Cl)cc(Cl)cc2s1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H4Cl5N3S/c10-3-1-4(11)6-5(2-3)18-8(16-6)17-7(15)9(12,13)14/h1-2H,(H2,15,16,17)
InChIKeyPRQBISUHOKACBA-UHFFFAOYSA-N
MW363.48 g/mol
LogP4.96
Rot. Bonds1

About 2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide

2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide (PubChem CID 170692251) has the molecular formula C9H4Cl5N3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide.

Molecular Properties

Compound Name2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide
PubChem CID170692251
Molecular FormulaC9H4Cl5N3S
Molecular Weight363.48 g/mol
Exact Mass360.86
IUPAC Name2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide
SMILESN/C(=N\c1nc2c(Cl)cc(Cl)cc2s1)C(Cl)(Cl)Cl
InChIInChI=1S/C9H4Cl5N3S/c10-3-1-4(11)6-5(2-3)18-8(16-6)17-7(15)9(12,13)14/h1-2H,(H2,15,16,17)
InChIKeyPRQBISUHOKACBA-UHFFFAOYSA-N
XLogP4.96
TPSA51.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide?
The IUPAC name of 2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide (CID 170692251) is 2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide.
What is the SMILES notation for 2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide?
The canonical SMILES for 2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide is N/C(=N\c1nc2c(Cl)cc(Cl)cc2s1)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide?
The InChIKey is PRQBISUHOKACBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Cl5N3S/c10-3-1-4(11)6-5(2-3)18-8(16-6)17-7(15)9(12,13)14/h1-2H,(H2,15,16,17).
What are the key properties of 2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide?
2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide has a molecular weight of 363.48 g/mol, XLogP of 4.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloro-N'-(4,6-dichloro-1,3-benzothiazol-2-yl)ethanimidamide is sourced from PubChem (CID 170692251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).