2-[3-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1,3-benzothiazole

C16H9Cl2N3S — CID 141131792

IUPAC2-[3-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1,3-benzothiazole
SMILESClc1cc(Cl)cc(-c2cc(-c3nc4ccccc4s3)[nH]n2)c1
InChIInChI=1S/C16H9Cl2N3S/c17-10-5-9(6-11(18)7-10)13-8-14(21-20-13)16-19-12-3-1-2-4-15(12)22-16/h1-8H,(H,20,21)
InChIKeyUNBVXSQERRITND-UHFFFAOYSA-N
MW346.24 g/mol
LogP5.66
Rot. Bonds2

About 2-[3-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1,3-benzothiazole

2-[3-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1,3-benzothiazole (PubChem CID 141131792) has the molecular formula C16H9Cl2N3S and a molecular weight of 346.24 g/mol. Its IUPAC name is 2-[3-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[3-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1,3-benzothiazole
PubChem CID141131792
Molecular FormulaC16H9Cl2N3S
Molecular Weight346.24 g/mol
Exact Mass344.99
IUPAC Name2-[3-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1,3-benzothiazole
SMILESClc1cc(Cl)cc(-c2cc(-c3nc4ccccc4s3)[nH]n2)c1
InChIInChI=1S/C16H9Cl2N3S/c17-10-5-9(6-11(18)7-10)13-8-14(21-20-13)16-19-12-3-1-2-4-15(12)22-16/h1-8H,(H,20,21)
InChIKeyUNBVXSQERRITND-UHFFFAOYSA-N
XLogP5.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.24
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-bromophenyl)-5-chlorophenyl]-1,3-benzothiazole
CID 156550838
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one
CID 165413113
2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole
CID 94675121
2-[3-(1,3-benzothiazol-2-yl)-5-bromophenyl]-1,3-benzothiazole
CID 139449990
5-[2-(1,3-benzothiazol-2-yl)phenyl]-1H-pyrazol-3-amine
CID 117472107
2-(3,5-dichlorophenyl)-6-fluoro-1,3-benzothiazole
CID 50850016
2-[4-[7-[4-(1,3-benzothiazol-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzothiazole
CID 130389356
2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
CID 102455086
2-(3,5-dipyridin-3-ylphenyl)-1,3-benzothiazole
CID 58480092

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1,3-benzothiazole?
The IUPAC name of 2-[3-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1,3-benzothiazole (CID 141131792) is 2-[3-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[3-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[3-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1,3-benzothiazole is Clc1cc(Cl)cc(-c2cc(-c3nc4ccccc4s3)[nH]n2)c1.
What is the InChIKey of 2-[3-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1,3-benzothiazole?
The InChIKey is UNBVXSQERRITND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2N3S/c17-10-5-9(6-11(18)7-10)13-8-14(21-20-13)16-19-12-3-1-2-4-15(12)22-16/h1-8H,(H,20,21).
What are the key properties of 2-[3-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1,3-benzothiazole?
2-[3-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1,3-benzothiazole has a molecular weight of 346.24 g/mol, XLogP of 5.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1,3-benzothiazole is sourced from PubChem (CID 141131792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).