2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide

C26H23N5O3S — CID 135840288

IUPAC2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C26H23N5O3S/c1-30(24(32)16-27-26-22-14-8-9-15-23(22)35(33,34)29-26)17-20-18-31(21-12-6-3-7-13-21)28-25(20)19-10-4-2-5-11-19/h2-15,18H,16-17H2,1H3,(H,27,29)
InChIKeyPDRLPHXBRNPLCE-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.24
Rot. Bonds6

About 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide

2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide (PubChem CID 135840288) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide
PubChem CID135840288
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC Name2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide
SMILESCN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C26H23N5O3S/c1-30(24(32)16-27-26-22-14-8-9-15-23(22)35(33,34)29-26)17-20-18-31(21-12-6-3-7-13-21)28-25(20)19-10-4-2-5-11-19/h2-15,18H,16-17H2,1H3,(H,27,29)
InChIKeyPDRLPHXBRNPLCE-UHFFFAOYSA-N
XLogP3.24
TPSA96.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-[(1,3-diphenylpyrazol-4-yl)methyl]-N'-methyl-N-propylbutanediamide
CID 56538169
4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]butanamide
CID 135856824
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N,4-dimethylpentanamide
CID 46523369
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-N-methylacetamide
CID 9140809
2-(2,4-dioxoquinazolin-1-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 29469726
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N,6-dimethylpyridine-2-carboxamide
CID 32771148
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(2-methoxyethylamino)-N-methylacetamide;hydrochloride
CID 119689500
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-2-oxo-1H-pyridine-3-carboxamide
CID 31333953
N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methyl-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 31333794
2-(2-cyanophenoxy)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide
CID 39763812
2-(4-acetamidophenyl)-N-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N-methylacetamide
CID 17439972
N-[(1,3-diphenylpyrazol-4-yl)methyl]-2-(3-ethyl-2,4-dioxoquinazolin-1-yl)-N-methylacetamide
CID 31801441

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide?
The IUPAC name of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide (CID 135840288) is 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide.
What is the SMILES notation for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide?
The canonical SMILES for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide is CN(Cc1cn(-c2ccccc2)nc1-c1ccccc1)C(=O)C/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide?
The InChIKey is PDRLPHXBRNPLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-30(24(32)16-27-26-22-14-8-9-15-23(22)35(33,34)29-26)17-20-18-31(21-12-6-3-7-13-21)28-25(20)19-10-4-2-5-11-19/h2-15,18H,16-17H2,1H3,(H,27,29).
What are the key properties of 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide?
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide has a molecular weight of 485.57 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(1,3-diphenylpyrazol-4-yl)methyl]-N-methylacetamide is sourced from PubChem (CID 135840288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).