(5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one

C11H8N2O3S — CID 1365013

IUPAC(5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C\c2ccc3c(c2)OCO3)S1
InChIInChI=1S/C11H8N2O3S/c12-11-13-10(14)9(17-11)4-6-1-2-7-8(3-6)16-5-15-7/h1-4H,5H2,(H2,12,13,14)/b9-4+
InChIKeyJLPIFFCNKDHNMZ-RUDMXATFSA-N
MW248.26 g/mol
LogP1.34
Rot. Bonds1

About (5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one

(5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one (PubChem CID 1365013) has the molecular formula C11H8N2O3S and a molecular weight of 248.26 g/mol. Its IUPAC name is (5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one
PubChem CID1365013
Molecular FormulaC11H8N2O3S
Molecular Weight248.26 g/mol
Exact Mass248.03
IUPAC Name(5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C\c2ccc3c(c2)OCO3)S1
InChIInChI=1S/C11H8N2O3S/c12-11-13-10(14)9(17-11)4-6-1-2-7-8(3-6)16-5-15-7/h1-4H,5H2,(H2,12,13,14)/b9-4+
InChIKeyJLPIFFCNKDHNMZ-RUDMXATFSA-N
XLogP1.34
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one (CID 1365013) is (5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one is NC1=NC(=O)/C(=C\c2ccc3c(c2)OCO3)S1.
What is the InChIKey of (5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one?
The InChIKey is JLPIFFCNKDHNMZ-RUDMXATFSA-N. The full InChI is InChI=1S/C11H8N2O3S/c12-11-13-10(14)9(17-11)4-6-1-2-7-8(3-6)16-5-15-7/h1-4H,5H2,(H2,12,13,14)/b9-4+.
What are the key properties of (5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one?
(5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one has a molecular weight of 248.26 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-amino-5-(1,3-benzodioxol-5-ylmethylidene)-1,3-thiazol-4-one is sourced from PubChem (CID 1365013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).