2-[5-(2,5-dichlorothiophen-3-yl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole

C26H17Cl2N3S2 — CID 162624564

IUPAC2-[5-(2,5-dichlorothiophen-3-yl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
SMILESClc1cc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3cccc4ccccc34)C2)c(Cl)s1
InChIInChI=1S/C26H17Cl2N3S2/c27-24-13-20(25(28)33-24)21-14-23(19-12-6-10-16-7-4-5-11-18(16)19)31(30-21)26-29-22(15-32-26)17-8-2-1-3-9-17/h1-13,15,23H,14H2
InChIKeyVPKCJPRJYTVAEH-UHFFFAOYSA-N
MW506.48 g/mol
LogP8.69
Rot. Bonds4

About 2-[5-(2,5-dichlorothiophen-3-yl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole

2-[5-(2,5-dichlorothiophen-3-yl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole (PubChem CID 162624564) has the molecular formula C26H17Cl2N3S2 and a molecular weight of 506.48 g/mol. Its IUPAC name is 2-[5-(2,5-dichlorothiophen-3-yl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(2,5-dichlorothiophen-3-yl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
PubChem CID162624564
Molecular FormulaC26H17Cl2N3S2
Molecular Weight506.48 g/mol
Exact Mass505.02
IUPAC Name2-[5-(2,5-dichlorothiophen-3-yl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole
SMILESClc1cc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3cccc4ccccc34)C2)c(Cl)s1
InChIInChI=1S/C26H17Cl2N3S2/c27-24-13-20(25(28)33-24)21-14-23(19-12-6-10-16-7-4-5-11-18(16)19)31(30-21)26-29-22(15-32-26)17-8-2-1-3-9-17/h1-13,15,23H,14H2
InChIKeyVPKCJPRJYTVAEH-UHFFFAOYSA-N
XLogP8.69
TPSA28.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.48
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,5-dichlorothiophen-3-yl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The IUPAC name of 2-[5-(2,5-dichlorothiophen-3-yl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole (CID 162624564) is 2-[5-(2,5-dichlorothiophen-3-yl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole.
What is the SMILES notation for 2-[5-(2,5-dichlorothiophen-3-yl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The canonical SMILES for 2-[5-(2,5-dichlorothiophen-3-yl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole is Clc1cc(C2=NN(c3nc(-c4ccccc4)cs3)C(c3cccc4ccccc34)C2)c(Cl)s1.
What is the InChIKey of 2-[5-(2,5-dichlorothiophen-3-yl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
The InChIKey is VPKCJPRJYTVAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl2N3S2/c27-24-13-20(25(28)33-24)21-14-23(19-12-6-10-16-7-4-5-11-18(16)19)31(30-21)26-29-22(15-32-26)17-8-2-1-3-9-17/h1-13,15,23H,14H2.
What are the key properties of 2-[5-(2,5-dichlorothiophen-3-yl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole?
2-[5-(2,5-dichlorothiophen-3-yl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole has a molecular weight of 506.48 g/mol, XLogP of 8.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,5-dichlorothiophen-3-yl)-3-naphthalen-1-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-1,3-thiazole is sourced from PubChem (CID 162624564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).