4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-amine

C14H12N4O2S — CID 135454787

IUPAC4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-amine
SMILESCc1csc(-c2[nH]c(N)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H12N4O2S/c1-7-5-21-13(16-7)12-11(17-14(15)18-12)8-2-3-9-10(4-8)20-6-19-9/h2-5H,6H2,1H3,(H3,15,17,18)
InChIKeyVYIPRPUNIQBGCD-UHFFFAOYSA-N
MW300.34 g/mol
LogP2.82
Rot. Bonds2

About 4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-amine

4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-amine (PubChem CID 135454787) has the molecular formula C14H12N4O2S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-amine
PubChem CID135454787
Molecular FormulaC14H12N4O2S
Molecular Weight300.34 g/mol
Exact Mass300.07
IUPAC Name4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-amine
SMILESCc1csc(-c2[nH]c(N)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C14H12N4O2S/c1-7-5-21-13(16-7)12-11(17-14(15)18-12)8-2-3-9-10(4-8)20-6-19-9/h2-5H,6H2,1H3,(H3,15,17,18)
InChIKeyVYIPRPUNIQBGCD-UHFFFAOYSA-N
XLogP2.82
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-amine (CID 135454787) is 4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-amine is Cc1csc(-c2[nH]c(N)nc2-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-amine?
The InChIKey is VYIPRPUNIQBGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2S/c1-7-5-21-13(16-7)12-11(17-14(15)18-12)8-2-3-9-10(4-8)20-6-19-9/h2-5H,6H2,1H3,(H3,15,17,18).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-amine?
4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-amine has a molecular weight of 300.34 g/mol, XLogP of 2.82, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-5-(4-methyl-1,3-thiazol-2-yl)-1H-imidazol-2-amine is sourced from PubChem (CID 135454787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).