N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

C20H18N4O5S — CID 989172

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18N4O5S/c1-13-18(20(27)24(22(13)2)14-8-4-3-5-9-14)21-17(25)12-23-19(26)15-10-6-7-11-16(15)30(23,28)29/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyFGUAFMOQSCSFSL-UHFFFAOYSA-N
MW426.45 g/mol
LogP1.27
Rot. Bonds4

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 989172) has the molecular formula C20H18N4O5S and a molecular weight of 426.45 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID989172
Molecular FormulaC20H18N4O5S
Molecular Weight426.45 g/mol
Exact Mass426.10
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C20H18N4O5S/c1-13-18(20(27)24(22(13)2)14-8-4-3-5-9-14)21-17(25)12-23-19(26)15-10-6-7-11-16(15)30(23,28)29/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyFGUAFMOQSCSFSL-UHFFFAOYSA-N
XLogP1.27
TPSA110.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (CID 989172) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is Cc1c(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is FGUAFMOQSCSFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S/c1-13-18(20(27)24(22(13)2)14-8-4-3-5-9-14)21-17(25)12-23-19(26)15-10-6-7-11-16(15)30(23,28)29/h3-11H,12H2,1-2H3,(H,21,25).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 426.45 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 989172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).