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

C20H15N3S2 — CID 101383994

IUPAC2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole
SMILESc1ccc(C2=NN(c3nc4ccccc4s3)C(c3cccs3)C2)cc1
InChIInChI=1S/C20H15N3S2/c1-2-7-14(8-3-1)16-13-17(19-11-6-12-24-19)23(22-16)20-21-15-9-4-5-10-18(15)25-20/h1-12,17H,13H2
InChIKeyCMPLLCFMOWATBN-UHFFFAOYSA-N
MW361.50 g/mol
LogP5.71
Rot. Bonds3

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

2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole (PubChem CID 101383994) has the molecular formula C20H15N3S2 and a molecular weight of 361.50 g/mol. Its IUPAC name is 2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole
PubChem CID101383994
Molecular FormulaC20H15N3S2
Molecular Weight361.50 g/mol
Exact Mass361.07
IUPAC Name2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole
SMILESc1ccc(C2=NN(c3nc4ccccc4s3)C(c3cccs3)C2)cc1
InChIInChI=1S/C20H15N3S2/c1-2-7-14(8-3-1)16-13-17(19-11-6-12-24-19)23(22-16)20-21-15-9-4-5-10-18(15)25-20/h1-12,17H,13H2
InChIKeyCMPLLCFMOWATBN-UHFFFAOYSA-N
XLogP5.71
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.50
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(1,3-benzothiazol-2-yl)-5-phenyl-3,4-dihydropyrazol-3-yl]-N,N-diphenylaniline
CID 102165844
6-methyl-2-[3-(4-methylphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-benzothiazole
CID 139217682
(3S)-5-(4-ethoxyphenyl)-2-phenyl-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7329383
[(3R)-5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-thiophen-2-ylmethanone
CID 951407
(3R)-5-(4-chlorophenyl)-2-(2-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7242051
2-(5-phenyl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole
CID 14737702
2-[(3S)-5-(3-methoxyphenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-methyl-1,3-thiazole
CID 40946912
(3R)-2-(4-bromophenyl)-5-(4-fluorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7206586
(3R)-5-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7331674
2-(3-bromophenyl)-5-(4-bromophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 3093187
(3S)-5-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazole
CID 7331673
furan-2-yl-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)methanone
CID 91653669

Frequently Asked Questions

What is the IUPAC name of 2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole?
The IUPAC name of 2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole (CID 101383994) is 2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole is c1ccc(C2=NN(c3nc4ccccc4s3)C(c3cccs3)C2)cc1.
What is the InChIKey of 2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole?
The InChIKey is CMPLLCFMOWATBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3S2/c1-2-7-14(8-3-1)16-13-17(19-11-6-12-24-19)23(22-16)20-21-15-9-4-5-10-18(15)25-20/h1-12,17H,13H2.
What are the key properties of 2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole?
2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole has a molecular weight of 361.50 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-phenyl-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl)-1,3-benzothiazole is sourced from PubChem (CID 101383994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).