[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C20H18ClN7O4S — CID 135914846

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

[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135914846) has the molecular formula C20H18ClN7O4S and a molecular weight of 487.93 g/mol. Its IUPAC name is [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

• Compound Name: [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• PubChem CID: 135914846
• Molecular Formula: C20H18ClN7O4S
• Molecular Weight: 487.93 g/mol
• Exact Mass: 487.08
• IUPAC Name: [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
• SMILES: C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1nc(N)nc(Nc2ccc(Cl)cc2)n1
• InChI: InChI=1S/C20H18ClN7O4S/c1-11(23-17-14-4-2-3-5-15(14)33(30,31)28-17)18(29)32-10-16-25-19(22)27-20(26-16)24-13-8-6-12(21)7-9-13/h2-9,11H,10H2,1H3,(H,23,28)(H3,22,24,25,26,27)/t11-/m0/s1
• InChIKey: MURQWSXNJUQEAG-NSHDSACASA-N
• XLogP: 2.02
• TPSA: 161.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.93
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The IUPAC name of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135914846) is [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

What is the SMILES notation for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The canonical SMILES for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCc1nc(N)nc(Nc2ccc(Cl)cc2)n1.

What is the InChIKey of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

The InChIKey is MURQWSXNJUQEAG-NSHDSACASA-N. The full InChI is InChI=1S/C20H18ClN7O4S/c1-11(23-17-14-4-2-3-5-15(14)33(30,31)28-17)18(29)32-10-16-25-19(22)27-20(26-16)24-13-8-6-12(21)7-9-13/h2-9,11H,10H2,1H3,(H,23,28)(H3,22,24,25,26,27)/t11-/m0/s1.

What are the key properties of [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?

[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 487.93 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135914846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).