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

C30H27N3S — CID 90656355

IUPAC2-[5-(3,4-dimethylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole
SMILESCc1ccc(C2=NN(C3=NC(c4ccccc4)CS3)C(c3ccc4ccccc4c3)C2)cc1C
InChIInChI=1S/C30H27N3S/c1-20-12-13-25(16-21(20)2)27-18-29(26-15-14-22-8-6-7-11-24(22)17-26)33(32-27)30-31-28(19-34-30)23-9-4-3-5-10-23/h3-17,28-29H,18-19H2,1-2H3
InChIKeyOZYAMZNWANOCBT-UHFFFAOYSA-N
MW461.63 g/mol
LogP7.45
Rot. Bonds3

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

2-[5-(3,4-dimethylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole (PubChem CID 90656355) has the molecular formula C30H27N3S and a molecular weight of 461.63 g/mol. Its IUPAC name is 2-[5-(3,4-dimethylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole.

Molecular Properties

Compound Name2-[5-(3,4-dimethylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole
PubChem CID90656355
Molecular FormulaC30H27N3S
Molecular Weight461.63 g/mol
Exact Mass461.19
IUPAC Name2-[5-(3,4-dimethylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole
SMILESCc1ccc(C2=NN(C3=NC(c4ccccc4)CS3)C(c3ccc4ccccc4c3)C2)cc1C
InChIInChI=1S/C30H27N3S/c1-20-12-13-25(16-21(20)2)27-18-29(26-15-14-22-8-6-7-11-24(22)17-26)33(32-27)30-31-28(19-34-30)23-9-4-3-5-10-23/h3-17,28-29H,18-19H2,1-2H3
InChIKeyOZYAMZNWANOCBT-UHFFFAOYSA-N
XLogP7.45
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,4-dimethylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole?
The IUPAC name of 2-[5-(3,4-dimethylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole (CID 90656355) is 2-[5-(3,4-dimethylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole.
What is the SMILES notation for 2-[5-(3,4-dimethylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole?
The canonical SMILES for 2-[5-(3,4-dimethylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole is Cc1ccc(C2=NN(C3=NC(c4ccccc4)CS3)C(c3ccc4ccccc4c3)C2)cc1C.
What is the InChIKey of 2-[5-(3,4-dimethylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole?
The InChIKey is OZYAMZNWANOCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N3S/c1-20-12-13-25(16-21(20)2)27-18-29(26-15-14-22-8-6-7-11-24(22)17-26)33(32-27)30-31-28(19-34-30)23-9-4-3-5-10-23/h3-17,28-29H,18-19H2,1-2H3.
What are the key properties of 2-[5-(3,4-dimethylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole?
2-[5-(3,4-dimethylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole has a molecular weight of 461.63 g/mol, XLogP of 7.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,4-dimethylphenyl)-3-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenyl-4,5-dihydro-1,3-thiazole is sourced from PubChem (CID 90656355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).