(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

C16H16N6O2S2 — CID 154794211

IUPAC(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccccc2C(=O)OCc2nc(N)nc(N)n2)cs1
InChIInChI=1S/C16H16N6O2S2/c1-9-19-10(7-25-9)8-26-12-5-3-2-4-11(12)14(23)24-6-13-20-15(17)22-16(18)21-13/h2-5,7H,6,8H2,1H3,(H4,17,18,20,21,22)
InChIKeyDFBSAXFPRAOKSO-UHFFFAOYSA-N
MW388.48 g/mol
LogP2.45
Rot. Bonds6

About (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate

(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (PubChem CID 154794211) has the molecular formula C16H16N6O2S2 and a molecular weight of 388.48 g/mol. Its IUPAC name is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.

Molecular Properties

Compound Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
PubChem CID154794211
Molecular FormulaC16H16N6O2S2
Molecular Weight388.48 g/mol
Exact Mass388.08
IUPAC Name(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
SMILESCc1nc(CSc2ccccc2C(=O)OCc2nc(N)nc(N)n2)cs1
InChIInChI=1S/C16H16N6O2S2/c1-9-19-10(7-25-9)8-26-12-5-3-2-4-11(12)14(23)24-6-13-20-15(17)22-16(18)21-13/h2-5,7H,6,8H2,1H3,(H4,17,18,20,21,22)
InChIKeyDFBSAXFPRAOKSO-UHFFFAOYSA-N
XLogP2.45
TPSA129.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

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[2-(3,4-dichloroanilino)-2-oxoethyl] 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The IUPAC name of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate (CID 154794211) is (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate.
What is the SMILES notation for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The canonical SMILES for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is Cc1nc(CSc2ccccc2C(=O)OCc2nc(N)nc(N)n2)cs1.
What is the InChIKey of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
The InChIKey is DFBSAXFPRAOKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O2S2/c1-9-19-10(7-25-9)8-26-12-5-3-2-4-11(12)14(23)24-6-13-20-15(17)22-16(18)21-13/h2-5,7H,6,8H2,1H3,(H4,17,18,20,21,22).
What are the key properties of (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate?
(4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate has a molecular weight of 388.48 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diamino-1,3,5-triazin-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]benzoate is sourced from PubChem (CID 154794211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).