4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one

C16H10ClN3OS — CID 165413113

IUPAC4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2ccc(Cl)cc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C16H10ClN3OS/c17-10-7-5-9(6-8-10)14-13(15(21)20-19-14)16-18-11-3-1-2-4-12(11)22-16/h1-8H,(H2,19,20,21)
InChIKeyWXMZBPIZJOTQJZ-UHFFFAOYSA-N
MW327.80 g/mol
LogP4.30
Rot. Bonds2

About 4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one

4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one (PubChem CID 165413113) has the molecular formula C16H10ClN3OS and a molecular weight of 327.80 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one
PubChem CID165413113
Molecular FormulaC16H10ClN3OS
Molecular Weight327.80 g/mol
Exact Mass327.02
IUPAC Name4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one
SMILESO=c1[nH][nH]c(-c2ccc(Cl)cc2)c1-c1nc2ccccc2s1
InChIInChI=1S/C16H10ClN3OS/c17-10-7-5-9(6-8-10)14-13(15(21)20-19-14)16-18-11-3-1-2-4-12(11)22-16/h1-8H,(H2,19,20,21)
InChIKeyWXMZBPIZJOTQJZ-UHFFFAOYSA-N
XLogP4.30
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.80
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
CID 102455086
2-[3-(4-bromophenyl)-5-chlorophenyl]-1,3-benzothiazole
CID 156550838
2-(1,3-benzothiazol-2-yl)-4,5,6,7-tetrachloro-3-hydroxycyclohepta-2,4,6-trien-1-one
CID 137273564
2-[3-(3,5-dichlorophenyl)-1H-pyrazol-5-yl]-1,3-benzothiazole
CID 141131792
N-[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]-4-chlorobenzamide
CID 3120632
2-(4-ethylphenyl)-1,3-benzothiazole
CID 17307932
2-[3-[3-(3-chlorophenyl)phenyl]phenyl]-1,3-benzothiazole
CID 169291592
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
2-(4-bromo-3-chlorophenyl)-1,3-benzothiazole
CID 94675121
2-(2,6-dibromo-3-chlorophenyl)-1,3-benzothiazole
CID 122398341
2-[2-[3-(4-chlorophenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]phenyl]-1,3-benzothiazole
CID 16766990

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one (CID 165413113) is 4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one is O=c1[nH][nH]c(-c2ccc(Cl)cc2)c1-c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one?
The InChIKey is WXMZBPIZJOTQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClN3OS/c17-10-7-5-9(6-8-10)14-13(15(21)20-19-14)16-18-11-3-1-2-4-12(11)22-16/h1-8H,(H2,19,20,21).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one?
4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 327.80 g/mol, XLogP of 4.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-5-(4-chlorophenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 165413113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).