2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

C29H23N3O5S — CID 23793903

About 2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 23793903) has the molecular formula C29H23N3O5S and a molecular weight of 525.59 g/mol. Its IUPAC name is 2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

• Compound Name: 2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
• PubChem CID: 23793903
• Molecular Formula: C29H23N3O5S
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.14
• IUPAC Name: 2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
• SMILES: COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1
• InChI: InChI=1S/C29H23N3O5S/c1-37-23-14-12-20(13-15-23)26-17-25(22-11-10-19-6-2-3-7-21(19)16-22)30-32(26)28(33)18-31-29(34)24-8-4-5-9-27(24)38(31,35)36/h2-16,26H,17-18H2,1H3
• InChIKey: KDXCIEALUCGZRY-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 96.35 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?

The IUPAC name of 2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 23793903) is 2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

What is the SMILES notation for 2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?

The canonical SMILES for 2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is COc1ccc(C2CC(c3ccc4ccccc4c3)=NN2C(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1.

What is the InChIKey of 2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?

The InChIKey is KDXCIEALUCGZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O5S/c1-37-23-14-12-20(13-15-23)26-17-25(22-11-10-19-6-2-3-7-21(19)16-22)30-32(26)28(33)18-31-29(34)24-8-4-5-9-27(24)38(31,35)36/h2-16,26H,17-18H2,1H3.

What are the key properties of 2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?

2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 525.59 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 23793903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).