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

C15H12N2O3S — CID 17452911

IUPAC4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-1,3-thiazol-2-amine
SMILESc1coc(CNc2nc(-c3ccc4c(c3)OCO4)cs2)c1
InChIInChI=1S/C15H12N2O3S/c1-2-11(18-5-1)7-16-15-17-12(8-21-15)10-3-4-13-14(6-10)20-9-19-13/h1-6,8H,7,9H2,(H,16,17)
InChIKeyHYBDZEVOLFYFBK-UHFFFAOYSA-N
MW300.34 g/mol
LogP3.74
Rot. Bonds4

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

4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-1,3-thiazol-2-amine (PubChem CID 17452911) has the molecular formula C15H12N2O3S and a molecular weight of 300.34 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-1,3-thiazol-2-amine
PubChem CID17452911
Molecular FormulaC15H12N2O3S
Molecular Weight300.34 g/mol
Exact Mass300.06
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-1,3-thiazol-2-amine
SMILESc1coc(CNc2nc(-c3ccc4c(c3)OCO4)cs2)c1
InChIInChI=1S/C15H12N2O3S/c1-2-11(18-5-1)7-16-15-17-12(8-21-15)10-3-4-13-14(6-10)20-9-19-13/h1-6,8H,7,9H2,(H,16,17)
InChIKeyHYBDZEVOLFYFBK-UHFFFAOYSA-N
XLogP3.74
TPSA56.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazole_amine_C(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-1,3-thiazol-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-1,3-thiazol-2-amine (CID 17452911) is 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-1,3-thiazol-2-amine is c1coc(CNc2nc(-c3ccc4c(c3)OCO4)cs2)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-1,3-thiazol-2-amine?
The InChIKey is HYBDZEVOLFYFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O3S/c1-2-11(18-5-1)7-16-15-17-12(8-21-15)10-3-4-13-14(6-10)20-9-19-13/h1-6,8H,7,9H2,(H,16,17).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-1,3-thiazol-2-amine?
4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-1,3-thiazol-2-amine has a molecular weight of 300.34 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-(furan-2-ylmethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 17452911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).