2-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione

C17H15ClFN3O2S — CID 91022990

IUPAC2-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione
SMILESCN(C)CC/N=C1\CC(=O)c2sc(-c3c(F)cccc3Cl)nc2C1=O
InChIInChI=1S/C17H15ClFN3O2S/c1-22(2)7-6-20-11-8-12(23)16-14(15(11)24)21-17(25-16)13-9(18)4-3-5-10(13)19/h3-5H,6-8H2,1-2H3/b20-11+
InChIKeyLYCBDYJRIQQBEB-RGVLZGJSSA-N
MW379.84 g/mol
LogP3.37
Rot. Bonds4

About 2-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione

2-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione (PubChem CID 91022990) has the molecular formula C17H15ClFN3O2S and a molecular weight of 379.84 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione
PubChem CID91022990
Molecular FormulaC17H15ClFN3O2S
Molecular Weight379.84 g/mol
Exact Mass379.06
IUPAC Name2-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione
SMILESCN(C)CC/N=C1\CC(=O)c2sc(-c3c(F)cccc3Cl)nc2C1=O
InChIInChI=1S/C17H15ClFN3O2S/c1-22(2)7-6-20-11-8-12(23)16-14(15(11)24)21-17(25-16)13-9(18)4-3-5-10(13)19/h3-5H,6-8H2,1-2H3/b20-11+
InChIKeyLYCBDYJRIQQBEB-RGVLZGJSSA-N
XLogP3.37
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.84
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione (CID 91022990) is 2-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione is CN(C)CC/N=C1\CC(=O)c2sc(-c3c(F)cccc3Cl)nc2C1=O.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione?
The InChIKey is LYCBDYJRIQQBEB-RGVLZGJSSA-N. The full InChI is InChI=1S/C17H15ClFN3O2S/c1-22(2)7-6-20-11-8-12(23)16-14(15(11)24)21-17(25-16)13-9(18)4-3-5-10(13)19/h3-5H,6-8H2,1-2H3/b20-11+.
What are the key properties of 2-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione?
2-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione has a molecular weight of 379.84 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-5-[2-(dimethylamino)ethylimino]-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 91022990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).