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

C28H21N3O4S — CID 92825947

IUPAC2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1
InChIInChI=1S/C28H21N3O4S/c32-27(18-30-28(33)23-12-6-7-13-26(23)36(30,34)35)31-25(20-9-2-1-3-10-20)17-24(29-31)22-15-14-19-8-4-5-11-21(19)16-22/h1-16,25H,17-18H2/t25-/m0/s1
InChIKeyTZJITVMGJHWZPA-VWLOTQADSA-N
MW495.56 g/mol
LogP4.36
Rot. Bonds4

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

2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 92825947) has the molecular formula C28H21N3O4S and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID92825947
Molecular FormulaC28H21N3O4S
Molecular Weight495.56 g/mol
Exact Mass495.13
IUPAC Name2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C(CN1C(=O)c2ccccc2S1(=O)=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1
InChIInChI=1S/C28H21N3O4S/c32-27(18-30-28(33)23-12-6-7-13-26(23)36(30,34)35)31-25(20-9-2-1-3-10-20)17-24(29-31)22-15-14-19-8-4-5-11-21(19)16-22/h1-16,25H,17-18H2/t25-/m0/s1
InChIKeyTZJITVMGJHWZPA-VWLOTQADSA-N
XLogP4.36
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
(3aR,7aR)-2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 124718100
1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
CID 25344209
1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-pyridin-2-yloxyethanone
CID 40606704
[2-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-oxoethyl] 3-hydroxybenzoate
CID 23769225
1-[2-[(3S)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 41144473
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)ethanone
CID 3350726
2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)-1-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 42524092
1-(5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl)-2-quinazolin-4-ylsulfanylethanone
CID 4234105
2-chloro-1-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 5019320
2-(azocan-1-yl)-1-[(3R)-3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
CID 32700570
[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 42524032

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 92825947) is 2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C(CN1C(=O)c2ccccc2S1(=O)=O)N1N=C(c2ccc3ccccc3c2)C[C@H]1c1ccccc1.
What is the InChIKey of 2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is TZJITVMGJHWZPA-VWLOTQADSA-N. The full InChI is InChI=1S/C28H21N3O4S/c32-27(18-30-28(33)23-12-6-7-13-26(23)36(30,34)35)31-25(20-9-2-1-3-10-20)17-24(29-31)22-15-14-19-8-4-5-11-21(19)16-22/h1-16,25H,17-18H2/t25-/m0/s1.
What are the key properties of 2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 495.56 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-5-naphthalen-2-yl-3-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 92825947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).