(2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

C19H16N4O5S — CID 7423180

IUPAC(2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESC[C@@H](C(=O)NC1=NN(c2ccccc2)C(=O)C1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H16N4O5S/c1-12(23-19(26)14-9-5-6-10-15(14)29(23,27)28)18(25)20-16-11-17(24)22(21-16)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,20,21,25)/t12-/m0/s1
InChIKeyBYVGMKOFZYMWQB-LBPRGKRZSA-N
MW412.43 g/mol
LogP1.09
Rot. Bonds3

About (2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide

(2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (PubChem CID 7423180) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is (2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
PubChem CID7423180
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC Name(2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
SMILESC[C@@H](C(=O)NC1=NN(c2ccccc2)C(=O)C1)N1C(=O)c2ccccc2S1(=O)=O
InChIInChI=1S/C19H16N4O5S/c1-12(23-19(26)14-9-5-6-10-15(14)29(23,27)28)18(25)20-16-11-17(24)22(21-16)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,20,21,25)/t12-/m0/s1
InChIKeyBYVGMKOFZYMWQB-LBPRGKRZSA-N
XLogP1.09
TPSA116.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}

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Related Compounds

N-phenyl-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803796
N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2,2-diphenylacetamide
CID 17341544
(2R)-N-(4-bromophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423075
(2S)-N-(2,4,6-trimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423161
(2S)-N-(3-acetamidophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7600911
(2S)-N-(4,6-dimethylpyrimidin-2-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423165
4-[[(2R)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoyl]amino]benzamide
CID 7423194
N-(3,4-dimethylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803823
(2R)-N-(2-methylsulfanylphenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 7423097
N-(methylcarbamoyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 42901133
N-(2,3,4-trifluorophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803844
N-(2-cyanophenyl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide
CID 16803812

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The IUPAC name of (2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide (CID 7423180) is (2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide.
What is the SMILES notation for (2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The canonical SMILES for (2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is C[C@@H](C(=O)NC1=NN(c2ccccc2)C(=O)C1)N1C(=O)c2ccccc2S1(=O)=O.
What is the InChIKey of (2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
The InChIKey is BYVGMKOFZYMWQB-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H16N4O5S/c1-12(23-19(26)14-9-5-6-10-15(14)29(23,27)28)18(25)20-16-11-17(24)22(21-16)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,20,21,25)/t12-/m0/s1.
What are the key properties of (2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide?
(2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide has a molecular weight of 412.43 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanamide is sourced from PubChem (CID 7423180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).