2,4-dichloro-6-fluoro-7-isothiocyanato-1,3-benzothiazole

C8HCl2FN2S2 — CID 19933464

IUPAC2,4-dichloro-6-fluoro-7-isothiocyanato-1,3-benzothiazole
SMILESFc1cc(Cl)c2nc(Cl)sc2c1N=C=S
InChIInChI=1S/C8HCl2FN2S2/c9-3-1-4(11)6(12-2-14)7-5(3)13-8(10)15-7/h1H
InChIKeyAKRXCLDHPSSZEZ-UHFFFAOYSA-N
MW279.15 g/mol
LogP4.48
Rot. Bonds1

About 2,4-dichloro-6-fluoro-7-isothiocyanato-1,3-benzothiazole

2,4-dichloro-6-fluoro-7-isothiocyanato-1,3-benzothiazole (PubChem CID 19933464) has the molecular formula C8HCl2FN2S2 and a molecular weight of 279.15 g/mol. Its IUPAC name is 2,4-dichloro-6-fluoro-7-isothiocyanato-1,3-benzothiazole.

Molecular Properties

Compound Name2,4-dichloro-6-fluoro-7-isothiocyanato-1,3-benzothiazole
PubChem CID19933464
Molecular FormulaC8HCl2FN2S2
Molecular Weight279.15 g/mol
Exact Mass277.89
IUPAC Name2,4-dichloro-6-fluoro-7-isothiocyanato-1,3-benzothiazole
SMILESFc1cc(Cl)c2nc(Cl)sc2c1N=C=S
InChIInChI=1S/C8HCl2FN2S2/c9-3-1-4(11)6(12-2-14)7-5(3)13-8(10)15-7/h1H
InChIKeyAKRXCLDHPSSZEZ-UHFFFAOYSA-N
XLogP4.48
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-dichloro-6-fluoro-7-isothiocyanato-1,3-benzothiazole?
The IUPAC name of 2,4-dichloro-6-fluoro-7-isothiocyanato-1,3-benzothiazole (CID 19933464) is 2,4-dichloro-6-fluoro-7-isothiocyanato-1,3-benzothiazole.
What is the SMILES notation for 2,4-dichloro-6-fluoro-7-isothiocyanato-1,3-benzothiazole?
The canonical SMILES for 2,4-dichloro-6-fluoro-7-isothiocyanato-1,3-benzothiazole is Fc1cc(Cl)c2nc(Cl)sc2c1N=C=S.
What is the InChIKey of 2,4-dichloro-6-fluoro-7-isothiocyanato-1,3-benzothiazole?
The InChIKey is AKRXCLDHPSSZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HCl2FN2S2/c9-3-1-4(11)6(12-2-14)7-5(3)13-8(10)15-7/h1H.
What are the key properties of 2,4-dichloro-6-fluoro-7-isothiocyanato-1,3-benzothiazole?
2,4-dichloro-6-fluoro-7-isothiocyanato-1,3-benzothiazole has a molecular weight of 279.15 g/mol, XLogP of 4.48, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-fluoro-7-isothiocyanato-1,3-benzothiazole is sourced from PubChem (CID 19933464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).