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

C17H13F4N3O2S — CID 91418574

IUPAC5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione
SMILESCN(C)CC/N=C1\CC(=O)c2sc(-c3cc(F)c(F)c(F)c3F)nc2C1=O
InChIInChI=1S/C17H13F4N3O2S/c1-24(2)4-3-22-9-6-10(25)16-14(15(9)26)23-17(27-16)7-5-8(18)12(20)13(21)11(7)19/h5H,3-4,6H2,1-2H3/b22-9+
InChIKeyIAZNFGPEXULATK-LSFURLLWSA-N
MW399.37 g/mol
LogP3.14
Rot. Bonds4

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

5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione (PubChem CID 91418574) has the molecular formula C17H13F4N3O2S and a molecular weight of 399.37 g/mol. Its IUPAC name is 5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione.

Molecular Properties

Compound Name5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione
PubChem CID91418574
Molecular FormulaC17H13F4N3O2S
Molecular Weight399.37 g/mol
Exact Mass399.07
IUPAC Name5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione
SMILESCN(C)CC/N=C1\CC(=O)c2sc(-c3cc(F)c(F)c(F)c3F)nc2C1=O
InChIInChI=1S/C17H13F4N3O2S/c1-24(2)4-3-22-9-6-10(25)16-14(15(9)26)23-17(27-16)7-5-8(18)12(20)13(21)11(7)19/h5H,3-4,6H2,1-2H3/b22-9+
InChIKeyIAZNFGPEXULATK-LSFURLLWSA-N
XLogP3.14
TPSA62.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione
CID 91570473
6-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzoxazole-4,7-dione
CID 91053759
5-[2-(dimethylamino)ethylimino]-2-(piperidin-1-ylmethyl)-1,3-benzothiazole-4,7-dione
CID 91042463
2-(2,5-difluorophenyl)-6-[2-(dimethylamino)ethylimino]-1,3-benzoxazole-4,7-dione
CID 91574308
5-[2-(dimethylamino)ethylimino]-2-(4-fluorophenyl)-1,3-benzoxazole-4,7-dione
CID 91116587
2-(furan-2-yl)-5-(2-pyrrolidin-1-ylethylimino)-1,3-benzothiazole-4,7-dione
CID 91025052
6-[2-(dimethylamino)ethylimino]-2-(pyrrolidine-1-carbonyl)-1,3-benzothiazole-4,7-dione
CID 91151640
6-[2-(dimethylamino)ethylimino]-2-(2-fluoro-6-methoxyphenyl)-1,3-benzoxazole-4,7-dione
CID 91216548
2-[5-[2-(dimethylamino)ethylamino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazol-7-yl]-2-oxoacetaldehyde
CID 174476621
5-[3-[3-[[2-(6-methoxy-1,2,3,4-tetrahydroquinoline-2-carbonyl)-4,7-dioxo-1,3-benzothiazol-5-ylidene]amino]propyl-methylamino]propylimino]-2-methyl-1,3-benzothiazole-4,7-dione
CID 91162383
2-(4-bromofuran-2-yl)benzo[f][1,3]benzothiazole-4,9-dione
CID 21184398
6-[2-(dimethylamino)ethylamino]-2-(2,3,4-trifluorophenyl)-1,3-benzoxazole-4,7-dione
CID 67211114

Frequently Asked Questions

What is the IUPAC name of 5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione?
The IUPAC name of 5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione (CID 91418574) is 5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione.
What is the SMILES notation for 5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione?
The canonical SMILES for 5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione is CN(C)CC/N=C1\CC(=O)c2sc(-c3cc(F)c(F)c(F)c3F)nc2C1=O.
What is the InChIKey of 5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione?
The InChIKey is IAZNFGPEXULATK-LSFURLLWSA-N. The full InChI is InChI=1S/C17H13F4N3O2S/c1-24(2)4-3-22-9-6-10(25)16-14(15(9)26)23-17(27-16)7-5-8(18)12(20)13(21)11(7)19/h5H,3-4,6H2,1-2H3/b22-9+.
What are the key properties of 5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione?
5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione has a molecular weight of 399.37 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dimethylamino)ethylimino]-2-(2,3,4,5-tetrafluorophenyl)-1,3-benzothiazole-4,7-dione is sourced from PubChem (CID 91418574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).