[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C28H25N3O5S — CID 4840630

IUPAC[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)CC2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C28H25N3O5S/c1-35-20-13-11-19(12-14-20)23-15-22(18-7-3-2-4-8-18)30-31(23)26(32)17-36-27(33)16-25-28(34)29-21-9-5-6-10-24(21)37-25/h2-14,23,25H,15-17H2,1H3,(H,29,34)
InChIKeyUSWPWPTUMLBCQO-UHFFFAOYSA-N
MW515.59 g/mol
LogP4.42
Rot. Bonds7

About [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 4840630) has the molecular formula C28H25N3O5S and a molecular weight of 515.59 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID4840630
Molecular FormulaC28H25N3O5S
Molecular Weight515.59 g/mol
Exact Mass515.15
IUPAC Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)CC2Sc3ccccc3NC2=O)cc1
InChIInChI=1S/C28H25N3O5S/c1-35-20-13-11-19(12-14-20)23-15-22(18-7-3-2-4-8-18)30-31(23)26(32)17-36-27(33)16-25-28(34)29-21-9-5-6-10-24(21)37-25/h2-14,23,25H,15-17H2,1H3,(H,29,34)
InChIKeyUSWPWPTUMLBCQO-UHFFFAOYSA-N
XLogP4.42
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] propanoate
CID 7851460
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
CID 23882757
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclobutanecarboxylate
CID 7717449
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 8020411
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-naphthalen-1-ylacetate
CID 16539951
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 41132580
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 42963097
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7300483
(2R)-2-[2-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 40854624
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(4-nitrophenyl)acetate
CID 25390645
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405593

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 4840630) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)CC2Sc3ccccc3NC2=O)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is USWPWPTUMLBCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O5S/c1-35-20-13-11-19(12-14-20)23-15-22(18-7-3-2-4-8-18)30-31(23)26(32)17-36-27(33)16-25-28(34)29-21-9-5-6-10-24(21)37-25/h2-14,23,25H,15-17H2,1H3,(H,29,34).
What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 515.59 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 4840630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).