2-[2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazole

C22H15N3S2 — CID 4050252

IUPAC2-[2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazole
SMILESC(=Cc1cn(-c2ccccc2)nc1-c1cccs1)c1nc2ccccc2s1
InChIInChI=1S/C22H15N3S2/c1-2-7-17(8-3-1)25-15-16(22(24-25)20-11-6-14-26-20)12-13-21-23-18-9-4-5-10-19(18)27-21/h1-15H
InChIKeyZOOILFRIRQEIIM-UHFFFAOYSA-N
MW385.52 g/mol
LogP6.38
Rot. Bonds4

About 2-[2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazole

2-[2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazole (PubChem CID 4050252) has the molecular formula C22H15N3S2 and a molecular weight of 385.52 g/mol. Its IUPAC name is 2-[2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazole
PubChem CID4050252
Molecular FormulaC22H15N3S2
Molecular Weight385.52 g/mol
Exact Mass385.07
IUPAC Name2-[2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazole
SMILESC(=Cc1cn(-c2ccccc2)nc1-c1cccs1)c1nc2ccccc2s1
InChIInChI=1S/C22H15N3S2/c1-2-7-17(8-3-1)25-15-16(22(24-25)20-11-6-14-26-20)12-13-21-23-18-9-4-5-10-19(18)27-21/h1-15H
InChIKeyZOOILFRIRQEIIM-UHFFFAOYSA-N
XLogP6.38
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.52
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]quinoline
CID 5217661
2-[2-(1,3-diphenylpyrazol-4-yl)ethenyl]-4-phenyl-1,3-thiazole
CID 3250858
(E)-N-methyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 55642608
(Z)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2176598
2-(1H-benzimidazol-2-yl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoic acid
CID 5115929
5-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-2-thiophen-2-yl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
CID 3478215
N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 4022012
4-[(Z)-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylideneamino]-1,2,4-triazolidine-3,5-dithione
CID 9295279
(Z)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-2-(4-pyridin-4-yl-1,3-thiazol-2-yl)prop-2-enenitrile
CID 52747167
[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2085670
2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole
CID 46870644
N-(6-methyl-1,3-benzothiazol-2-yl)-1-phenyl-3-thiophen-2-ylpyrazole-4-sulfonamide
CID 42285510

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazole (CID 4050252) is 2-[2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazole is C(=Cc1cn(-c2ccccc2)nc1-c1cccs1)c1nc2ccccc2s1.
What is the InChIKey of 2-[2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazole?
The InChIKey is ZOOILFRIRQEIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3S2/c1-2-7-17(8-3-1)25-15-16(22(24-25)20-11-6-14-26-20)12-13-21-23-18-9-4-5-10-19(18)27-21/h1-15H.
What are the key properties of 2-[2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazole?
2-[2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazole has a molecular weight of 385.52 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 4050252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).