3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide

C21H24N4O4S — CID 135995507

IUPAC3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C21H24N4O4S/c1-13-10-14(2)20(15(3)11-13)24-19(27)12-23-18(26)8-9-22-21-16-6-4-5-7-17(16)30(28,29)25-21/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyYBVSUFLUEYIANV-UHFFFAOYSA-N
MW428.51 g/mol
LogP1.80
Rot. Bonds6

About 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide

3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide (PubChem CID 135995507) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide.

Molecular Properties

Compound Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
PubChem CID135995507
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide
SMILESCc1cc(C)c(NC(=O)CNC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)c(C)c1
InChIInChI=1S/C21H24N4O4S/c1-13-10-14(2)20(15(3)11-13)24-19(27)12-23-18(26)8-9-22-21-16-6-4-5-7-17(16)30(28,29)25-21/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27)
InChIKeyYBVSUFLUEYIANV-UHFFFAOYSA-N
XLogP1.80
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(tert-butylamino)-2-oxoethyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135850684
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]hexanamide
CID 135993446
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(3-methylphenyl)methyl]propanamide
CID 137303654
N-[3-(dimethylamino)-2,2-dimethylpropyl]-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135783882
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-(2-methoxyphenyl)ethyl]propanamide
CID 135995514
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-phenylbutyl)propanamide
CID 137266025
2-[[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetyl]amino]acetic acid
CID 135952298
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
CID 135673913
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(4-methylphenyl)hexanamide
CID 137275628
N-(2-benzylsulfanylethyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135703429
N-cyclohexyl-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanamide
CID 135678152
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[(2-methylphenyl)methyl]acetamide
CID 135589587

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide?
The IUPAC name of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide (CID 135995507) is 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide.
What is the SMILES notation for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide?
The canonical SMILES for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide is Cc1cc(C)c(NC(=O)CNC(=O)CC/N=C2\NS(=O)(=O)c3ccccc32)c(C)c1.
What is the InChIKey of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide?
The InChIKey is YBVSUFLUEYIANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-13-10-14(2)20(15(3)11-13)24-19(27)12-23-18(26)8-9-22-21-16-6-4-5-7-17(16)30(28,29)25-21/h4-7,10-11H,8-9,12H2,1-3H3,(H,22,25)(H,23,26)(H,24,27).
What are the key properties of 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide?
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide has a molecular weight of 428.51 g/mol, XLogP of 1.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]propanamide is sourced from PubChem (CID 135995507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).