2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C23H19N3O2S2 — CID 4068843

IUPAC2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C23H19N3O2S2/c1-15-8-10-16(11-9-15)19-13-18(21-7-4-12-29-21)25-26(19)22(27)14-30-23-24-17-5-2-3-6-20(17)28-23/h2-12,19H,13-14H2,1H3
InChIKeyXYAMIYHXMKVHPN-UHFFFAOYSA-N
MW433.56 g/mol
LogP5.67
Rot. Bonds5

About 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 4068843) has the molecular formula C23H19N3O2S2 and a molecular weight of 433.56 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID4068843
Molecular FormulaC23H19N3O2S2
Molecular Weight433.56 g/mol
Exact Mass433.09
IUPAC Name2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3o2)cc1
InChIInChI=1S/C23H19N3O2S2/c1-15-8-10-16(11-9-15)19-13-18(21-7-4-12-29-21)25-26(19)22(27)14-30-23-24-17-5-2-3-6-20(17)28-23/h2-12,19H,13-14H2,1H3
InChIKeyXYAMIYHXMKVHPN-UHFFFAOYSA-N
XLogP5.67
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.56
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 4068843) is 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is Cc1ccc(C2CC(c3cccs3)=NN2C(=O)CSc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is XYAMIYHXMKVHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S2/c1-15-8-10-16(11-9-15)19-13-18(21-7-4-12-29-21)25-26(19)22(27)14-30-23-24-17-5-2-3-6-20(17)28-23/h2-12,19H,13-14H2,1H3.
What are the key properties of 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 433.56 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-ylsulfanyl)-1-[3-(4-methylphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 4068843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).