[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

C22H23N7O4S — CID 135583657

IUPAC[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C22H23N7O4S/c1-14-7-2-4-9-16(14)25-22-27-18(26-21(23)28-22)13-33-19(30)11-6-12-24-20-15-8-3-5-10-17(15)34(31,32)29-20/h2-5,7-10H,6,11-13H2,1H3,(H,24,29)(H3,23,25,26,27,28)
InChIKeyDBTLLOFJVIRYRE-UHFFFAOYSA-N
MW481.54 g/mol
LogP2.07
Rot. Bonds8

About [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (PubChem CID 135583657) has the molecular formula C22H23N7O4S and a molecular weight of 481.54 g/mol. Its IUPAC name is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.

Molecular Properties

Compound Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
PubChem CID135583657
Molecular FormulaC22H23N7O4S
Molecular Weight481.54 g/mol
Exact Mass481.15
IUPAC Name[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESCc1ccccc1Nc1nc(N)nc(COC(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)n1
InChIInChI=1S/C22H23N7O4S/c1-14-7-2-4-9-16(14)25-22-27-18(26-21(23)28-22)13-33-19(30)11-6-12-24-20-15-8-3-5-10-17(15)34(31,32)29-20/h2-5,7-10H,6,11-13H2,1H3,(H,24,29)(H3,23,25,26,27,28)
InChIKeyDBTLLOFJVIRYRE-UHFFFAOYSA-N
XLogP2.07
TPSA161.55 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate with MolForge

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Related Compounds

[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonyl)propanoate
CID 2538646
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate
CID 24979355
3-[(4-Acetamidophenyl)sulfonylamino]propionic acid [4-amino-6-(o-toluidino)-s-triazin-2-yl]methyl ester
CID 24980563
[4-Amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 3-(benzenesulfonamido)propanoate
CID 24981132
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 55935436
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136181179
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2450763
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-(2,3,5,6-tetramethylphenyl)sulfonylpiperidine-4-carboxylate
CID 16296326
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 16313443
[4-Amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
CID 16373755
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl (E)-3-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16575542
[4-Amino-6-(2-ethylanilino)-1,3,5-triazin-2-yl]methyl 1-methylsulfonylpiperidine-4-carboxylate
CID 16605346

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The IUPAC name of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (CID 135583657) is [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.
What is the SMILES notation for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The canonical SMILES for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is Cc1ccccc1Nc1nc(N)nc(COC(=O)CCC/N=C2\NS(=O)(=O)c3ccccc32)n1.
What is the InChIKey of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The InChIKey is DBTLLOFJVIRYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O4S/c1-14-7-2-4-9-16(14)25-22-27-18(26-21(23)28-22)13-33-19(30)11-6-12-24-20-15-8-3-5-10-17(15)34(31,32)29-20/h2-5,7-10H,6,11-13H2,1H3,(H,24,29)(H3,23,25,26,27,28).
What are the key properties of [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate has a molecular weight of 481.54 g/mol, XLogP of 2.07, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is sourced from PubChem (CID 135583657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).