(5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one

C14H14N2O2S2 — CID 12004962

IUPAC(5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCN1C(=O)/C(=C2\Sc3ccccc3N2CC)OC1=S
InChIInChI=1S/C14H14N2O2S2/c1-3-15-9-7-5-6-8-10(9)20-13(15)11-12(17)16(4-2)14(19)18-11/h5-8H,3-4H2,1-2H3/b13-11+
InChIKeyJNOADJJNFHPXOI-ACCUITESSA-N
MW306.41 g/mol
LogP2.95
Rot. Bonds2

About (5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one

(5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one (PubChem CID 12004962) has the molecular formula C14H14N2O2S2 and a molecular weight of 306.41 g/mol. Its IUPAC name is (5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name(5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one
PubChem CID12004962
Molecular FormulaC14H14N2O2S2
Molecular Weight306.41 g/mol
Exact Mass306.05
IUPAC Name(5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one
SMILESCCN1C(=O)/C(=C2\Sc3ccccc3N2CC)OC1=S
InChIInChI=1S/C14H14N2O2S2/c1-3-15-9-7-5-6-8-10(9)20-13(15)11-12(17)16(4-2)14(19)18-11/h5-8H,3-4H2,1-2H3/b13-11+
InChIKeyJNOADJJNFHPXOI-ACCUITESSA-N
XLogP2.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one?
The IUPAC name of (5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one (CID 12004962) is (5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one.
What is the SMILES notation for (5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one?
The canonical SMILES for (5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one is CCN1C(=O)/C(=C2\Sc3ccccc3N2CC)OC1=S.
What is the InChIKey of (5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one?
The InChIKey is JNOADJJNFHPXOI-ACCUITESSA-N. The full InChI is InChI=1S/C14H14N2O2S2/c1-3-15-9-7-5-6-8-10(9)20-13(15)11-12(17)16(4-2)14(19)18-11/h5-8H,3-4H2,1-2H3/b13-11+.
What are the key properties of (5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one?
(5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one has a molecular weight of 306.41 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-ethyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-oxazolidin-4-one is sourced from PubChem (CID 12004962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).