2-(3,4,5-trichlorophenyl)-1,3-benzothiazole

C13H6Cl3NS — CID 50849600

IUPAC2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
SMILESClc1cc(-c2nc3ccccc3s2)cc(Cl)c1Cl
InChIInChI=1S/C13H6Cl3NS/c14-8-5-7(6-9(15)12(8)16)13-17-10-3-1-2-4-11(10)18-13/h1-6H
InChIKeyHVNVHIDGWFTHFP-UHFFFAOYSA-N
MW314.62 g/mol
LogP5.92
Rot. Bonds1

About 2-(3,4,5-trichlorophenyl)-1,3-benzothiazole

2-(3,4,5-trichlorophenyl)-1,3-benzothiazole (PubChem CID 50849600) has the molecular formula C13H6Cl3NS and a molecular weight of 314.62 g/mol. Its IUPAC name is 2-(3,4,5-trichlorophenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
PubChem CID50849600
Molecular FormulaC13H6Cl3NS
Molecular Weight314.62 g/mol
Exact Mass312.93
IUPAC Name2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
SMILESClc1cc(-c2nc3ccccc3s2)cc(Cl)c1Cl
InChIInChI=1S/C13H6Cl3NS/c14-8-5-7(6-9(15)12(8)16)13-17-10-3-1-2-4-11(10)18-13/h1-6H
InChIKeyHVNVHIDGWFTHFP-UHFFFAOYSA-N
XLogP5.92
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.62
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole
CID 94675121
6-fluoro-2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50850082
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
2-[3-(4-bromophenyl)-5-chlorophenyl]-1,3-benzothiazole
CID 156550838
4-(1,3-benzothiazol-2-yl)benzene-1,2-diol
CID 3027254
2-[3-(1,3-benzothiazol-2-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3-benzothiazole
CID 176740300
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434
2-[5-[4-(1,3-benzothiazol-2-yl)phenyl]thiophen-2-yl]-1,3-benzothiazole
CID 15192720
4-(1,3-benzothiazol-2-yl)aniline;molecular hydrogen
CID 145349668

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trichlorophenyl)-1,3-benzothiazole?
The IUPAC name of 2-(3,4,5-trichlorophenyl)-1,3-benzothiazole (CID 50849600) is 2-(3,4,5-trichlorophenyl)-1,3-benzothiazole.
What is the SMILES notation for 2-(3,4,5-trichlorophenyl)-1,3-benzothiazole?
The canonical SMILES for 2-(3,4,5-trichlorophenyl)-1,3-benzothiazole is Clc1cc(-c2nc3ccccc3s2)cc(Cl)c1Cl.
What is the InChIKey of 2-(3,4,5-trichlorophenyl)-1,3-benzothiazole?
The InChIKey is HVNVHIDGWFTHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3NS/c14-8-5-7(6-9(15)12(8)16)13-17-10-3-1-2-4-11(10)18-13/h1-6H.
What are the key properties of 2-(3,4,5-trichlorophenyl)-1,3-benzothiazole?
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole has a molecular weight of 314.62 g/mol, XLogP of 5.92, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trichlorophenyl)-1,3-benzothiazole is sourced from PubChem (CID 50849600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).