(5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

C18H14N2O2S2 — CID 3035161

IUPAC(5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1/C(=C2\SC(=S)N(c3ccccc3)C2=O)Oc2ccccc21
InChIInChI=1S/C18H14N2O2S2/c1-2-19-13-10-6-7-11-14(13)22-17(19)15-16(21)20(18(23)24-15)12-8-4-3-5-9-12/h3-11H,2H2,1H3/b17-15+
InChIKeyNZXOOVIFUOKSNY-BMRADRMJSA-N
MW354.46 g/mol
LogP4.14
Rot. Bonds2

About (5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3035161) has the molecular formula C18H14N2O2S2 and a molecular weight of 354.46 g/mol. Its IUPAC name is (5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3035161
Molecular FormulaC18H14N2O2S2
Molecular Weight354.46 g/mol
Exact Mass354.05
IUPAC Name(5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCN1/C(=C2\SC(=S)N(c3ccccc3)C2=O)Oc2ccccc21
InChIInChI=1S/C18H14N2O2S2/c1-2-19-13-10-6-7-11-14(13)22-17(19)15-16(21)20(18(23)24-15)12-8-4-3-5-9-12/h3-11H,2H2,1H3/b17-15+
InChIKeyNZXOOVIFUOKSNY-BMRADRMJSA-N
XLogP4.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4649201
3-ethyl-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-1-phenyl-2-sulfanylideneimidazolidin-4-one
CID 54035584
2-[(5Z)-5-(3-methyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 18600883
3-ethyl-5-(3-phenyl-1,3-benzothiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3689733
(5E)-5-(3-oxo-2-benzofuran-1-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5374480
(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2306337
(5Z)-5-(dimethylaminomethylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2732120
(5E)-3-ethyl-5-[(1Z)-1-(3-ethyl-1,3-benzoxazol-2-ylidene)propan-2-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 91980868
(2Z)-2-(4-ethyl-2-oxo-1,4-benzoxazin-3-ylidene)acetic acid
CID 84817962
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(1-ethyl-2-oxoindol-3-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3699555
N-[4-[(5E)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]anilino]formamide
CID 18987042
1-(diethylamino)ethyl 3-[(5E)-5-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoate
CID 89280758

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3035161) is (5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1/C(=C2\SC(=S)N(c3ccccc3)C2=O)Oc2ccccc21.
What is the InChIKey of (5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is NZXOOVIFUOKSNY-BMRADRMJSA-N. The full InChI is InChI=1S/C18H14N2O2S2/c1-2-19-13-10-6-7-11-14(13)22-17(19)15-16(21)20(18(23)24-15)12-8-4-3-5-9-12/h3-11H,2H2,1H3/b17-15+.
What are the key properties of (5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 354.46 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-(3-ethyl-1,3-benzoxazol-2-ylidene)-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3035161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).