2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole

C16H13N3S — CID 14737702

IUPAC2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole
SMILESc1ccc(C2=NN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C16H13N3S/c1-2-6-12(7-3-1)13-10-11-19(18-13)16-17-14-8-4-5-9-15(14)20-16/h1-9H,10-11H2
InChIKeyPUURBTNDDFNNEI-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.91
Rot. Bonds2

About 2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole

2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole (PubChem CID 14737702) has the molecular formula C16H13N3S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole
PubChem CID14737702
Molecular FormulaC16H13N3S
Molecular Weight279.37 g/mol
Exact Mass279.08
IUPAC Name2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole
SMILESc1ccc(C2=NN(c3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C16H13N3S/c1-2-6-12(7-3-1)13-10-11-19(18-13)16-17-14-8-4-5-9-15(14)20-16/h1-9H,10-11H2
InChIKeyPUURBTNDDFNNEI-UHFFFAOYSA-N
XLogP3.91
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole
CID 101383994
2-[4-ethyl-5-(2-methoxyethyl)-6,7-dihydro-3H-pyrazolo[4,3-c]pyridin-2-yl]-1,3-benzothiazole
CID 91244532
4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline
CID 102165844
2-[4-(1,3-benzothiazol-2-ylmethyl)piperazine-1,4-diium-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 8711850
[1-(1,3-benzothiazol-2-yl)piperidin-4-ylidene]hydrazine
CID 70422837
2-piperazin-1-yl-1,3-benzothiazole;hydrochloride
CID 45286058
2-(2-methyl-4,5-dihydroimidazol-1-yl)-1,3-benzothiazole
CID 15176220
2-[(2R)-2-(1,3-benzothiazol-2-yl)piperidin-1-yl]-1-(5-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 9135747
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
1-(1,3-benzothiazol-2-yl)-N,N-dimethylpyrrolidin-3-amine
CID 141142598
2-[3-(4-methylphenyl)-5-phenyl-1H-tetrazol-2-yl]-1,3-benzothiazole;hydrobromide
CID 173437107
CID 58036200
CID 58036200

Frequently Asked Questions

What is the IUPAC name of 2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole (CID 14737702) is 2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole is c1ccc(C2=NN(c3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of 2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole?
The InChIKey is PUURBTNDDFNNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3S/c1-2-6-12(7-3-1)13-10-11-19(18-13)16-17-14-8-4-5-9-15(14)20-16/h1-9H,10-11H2.
What are the key properties of 2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole?
2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole has a molecular weight of 279.37 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 14737702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).