N-(1,3-benzodioxol-5-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine

C13H9N3O2S2 — CID 163214694

IUPACN-(1,3-benzodioxol-5-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine
SMILESc1csc(-c2csc(Nc3ccc4c(c3)OCO4)n2)n1
InChIInChI=1S/C13H9N3O2S2/c1-2-10-11(18-7-17-10)5-8(1)15-13-16-9(6-20-13)12-14-3-4-19-12/h1-6H,7H2,(H,15,16)
InChIKeyHLVXQMTZCICUFK-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.74
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine

N-(1,3-benzodioxol-5-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine (PubChem CID 163214694) has the molecular formula C13H9N3O2S2 and a molecular weight of 303.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine
PubChem CID163214694
Molecular FormulaC13H9N3O2S2
Molecular Weight303.37 g/mol
Exact Mass303.01
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine
SMILESc1csc(-c2csc(Nc3ccc4c(c3)OCO4)n2)n1
InChIInChI=1S/C13H9N3O2S2/c1-2-10-11(18-7-17-10)5-8(1)15-13-16-9(6-20-13)12-14-3-4-19-12/h1-6H,7H2,(H,15,16)
InChIKeyHLVXQMTZCICUFK-UHFFFAOYSA-N
XLogP3.74
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine (CID 163214694) is N-(1,3-benzodioxol-5-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine is c1csc(-c2csc(Nc3ccc4c(c3)OCO4)n2)n1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine?
The InChIKey is HLVXQMTZCICUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S2/c1-2-10-11(18-7-17-10)5-8(1)15-13-16-9(6-20-13)12-14-3-4-19-12/h1-6H,7H2,(H,15,16).
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine?
N-(1,3-benzodioxol-5-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine has a molecular weight of 303.37 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 163214694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).