1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide

C20H18N4O4S — CID 55838028

IUPAC1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)Nc3cccc(-n4cccn4)c3)cc2S1(=O)=O
InChIInChI=1S/C20H18N4O4S/c1-13(2)24-20(26)17-8-7-14(11-18(17)29(24,27)28)19(25)22-15-5-3-6-16(12-15)23-10-4-9-21-23/h3-13H,1-2H3,(H,22,25)
InChIKeyPEHXZNUEZBQNLW-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.68
Rot. Bonds4

About 1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide

1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide (PubChem CID 55838028) has the molecular formula C20H18N4O4S and a molecular weight of 410.46 g/mol. Its IUPAC name is 1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide
PubChem CID55838028
Molecular FormulaC20H18N4O4S
Molecular Weight410.46 g/mol
Exact Mass410.10
IUPAC Name1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide
SMILESCC(C)N1C(=O)c2ccc(C(=O)Nc3cccc(-n4cccn4)c3)cc2S1(=O)=O
InChIInChI=1S/C20H18N4O4S/c1-13(2)24-20(26)17-8-7-14(11-18(17)29(24,27)28)19(25)22-15-5-3-6-16(12-15)23-10-4-9-21-23/h3-13H,1-2H3,(H,22,25)
InChIKeyPEHXZNUEZBQNLW-UHFFFAOYSA-N
XLogP2.68
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-3-(methylcarbamoyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55891329
N-[4-methyl-3-(trifluoromethyl)phenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60531543
6-oxo-N-(3-pyrazol-1-ylphenyl)-1H-pyridine-3-carboxamide
CID 60779425
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 55841393
6-propan-2-yloxy-N-(3-pyrazol-1-ylphenyl)pyridine-3-carboxamide
CID 51117263
N-(3-pyrazol-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 28809956
N-(3-fluorophenyl)-3-pyrazol-1-ylbenzamide
CID 95968194
N-(3-methoxyphenyl)-3-pyrazol-1-ylbenzamide
CID 110698188
N-(3-pyrazol-1-ylphenyl)-3-(tetrazol-1-yl)benzamide
CID 55700294
N-(2-aminoethyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 119385002
N-(5-fluoro-2-methylphenyl)-1,1,3-trioxo-2-propan-2-yl-1,2-benzothiazole-6-carboxamide
CID 60524060
2-(cyclopropylamino)-N-(3-pyrazol-1-ylphenyl)pyridine-4-carboxamide
CID 167896972

Frequently Asked Questions

What is the IUPAC name of 1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide (CID 55838028) is 1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide is CC(C)N1C(=O)c2ccc(C(=O)Nc3cccc(-n4cccn4)c3)cc2S1(=O)=O.
What is the InChIKey of 1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide?
The InChIKey is PEHXZNUEZBQNLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O4S/c1-13(2)24-20(26)17-8-7-14(11-18(17)29(24,27)28)19(25)22-15-5-3-6-16(12-15)23-10-4-9-21-23/h3-13H,1-2H3,(H,22,25).
What are the key properties of 1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide?
1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide has a molecular weight of 410.46 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-trioxo-2-propan-2-yl-N-(3-pyrazol-1-ylphenyl)-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 55838028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).