[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate

C19H16N6O2S — CID 7631106

IUPAC[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)c3ccc4ncsc4c3)n2)cc1
InChIInChI=1S/C19H16N6O2S/c1-11-2-5-13(6-3-11)22-19-24-16(23-18(20)25-19)9-27-17(26)12-4-7-14-15(8-12)28-10-21-14/h2-8,10H,9H2,1H3,(H3,20,22,23,24,25)
InChIKeyPUWRQTFGMMZPMK-UHFFFAOYSA-N
MW392.44 g/mol
LogP3.47
Rot. Bonds5

About [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate (PubChem CID 7631106) has the molecular formula C19H16N6O2S and a molecular weight of 392.44 g/mol. Its IUPAC name is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate
PubChem CID7631106
Molecular FormulaC19H16N6O2S
Molecular Weight392.44 g/mol
Exact Mass392.11
IUPAC Name[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate
SMILESCc1ccc(Nc2nc(N)nc(COC(=O)c3ccc4ncsc4c3)n2)cc1
InChIInChI=1S/C19H16N6O2S/c1-11-2-5-13(6-3-11)22-19-24-16(23-18(20)25-19)9-27-17(26)12-4-7-14-15(8-12)28-10-21-14/h2-8,10H,9H2,1H3,(H3,20,22,23,24,25)
InChIKeyPUWRQTFGMMZPMK-UHFFFAOYSA-N
XLogP3.47
TPSA115.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 3-nitrobenzoate
CID 7614619
4-O-[[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 22109841
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2,6-dimethoxybenzoate
CID 8025677
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 3-bromobenzoate
CID 7778523
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 27357589
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 4-chloro-2-hydroxybenzoate
CID 7631431
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-methoxyacetate
CID 7631048
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 2-(4-ethylphenoxy)acetate
CID 7631130
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 3,5-dimethoxy-4-methylbenzoate
CID 39604945
[4-amino-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methylbenzoyl)benzoate
CID 27012987
(3-methyl-1,2,4-oxadiazol-5-yl)methyl 1,3-benzothiazole-6-carboxylate
CID 18147223
(4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 4-ethoxy-3-methoxybenzoate
CID 7778835

Frequently Asked Questions

What is the IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate (CID 7631106) is [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate is Cc1ccc(Nc2nc(N)nc(COC(=O)c3ccc4ncsc4c3)n2)cc1.
What is the InChIKey of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate?
The InChIKey is PUWRQTFGMMZPMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2S/c1-11-2-5-13(6-3-11)22-19-24-16(23-18(20)25-19)9-27-17(26)12-4-7-14-15(8-12)28-10-21-14/h2-8,10H,9H2,1H3,(H3,20,22,23,24,25).
What are the key properties of [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate?
[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 7631106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).