4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

C16H16N2O2S2 — CID 768647

IUPAC4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=NC(=CC=C2Oc3ccccc3N2CC)C(=O)S1
InChIInChI=1S/C16H16N2O2S2/c1-3-18-12-7-5-6-8-13(12)20-14(18)10-9-11-15(19)22-16(17-11)21-4-2/h5-10H,3-4H2,1-2H3
InChIKeyMNYFVQMYUGLTJW-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.01
Rot. Bonds3

About 4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one

4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (PubChem CID 768647) has the molecular formula C16H16N2O2S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
PubChem CID768647
Molecular FormulaC16H16N2O2S2
Molecular Weight332.45 g/mol
Exact Mass332.07
IUPAC Name4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=NC(=CC=C2Oc3ccccc3N2CC)C(=O)S1
InChIInChI=1S/C16H16N2O2S2/c1-3-18-12-7-5-6-8-13(12)20-14(18)10-9-11-15(19)22-16(17-11)21-4-2/h5-10H,3-4H2,1-2H3
InChIKeyMNYFVQMYUGLTJW-UHFFFAOYSA-N
XLogP4.01
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5Z)-3-ethyl-5-[(2E)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2306337
(4Z)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-3-methyl-1,3-thiazol-3-ium-5-one;4-methylbenzenesulfonate
CID 10839654
2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]acetic acid
CID 89493329
(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
(2E)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-2H-1,3-benzoxazol-2-yl)hepta-2,4,6-trienylidene]-1,3-benzoxazole
CID 177435875
[5-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-3-methyl-2,4,6-trioxo-1,3-diazinan-1-yl]methyl formate
CID 123589774
(2E,5Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-1,3-dithiolan-4-one iodide
CID 10555420
(4E)-4-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-[4-(hydroperoxymethyl)phenyl]-5-methylpyrazol-3-one
CID 59038833
3-ethyl-2-[3-[4-methyl-6-(trichloromethyl)-1,3,5-triazin-2-yl]prop-2-enylidene]-1,3-benzoxazole
CID 58274158
3-ethyl-2-[5-(3-ethyl-1,3-benzoxazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzoxazole
CID 3147
2-[(5E)-5-[(2Z)-2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-4-oxo-3-prop-2-enyl-2-sulfanylideneimidazolidin-1-yl]acetic acid
CID 58081931
2-ethylsulfanyl-4-[(3-phenoxyphenyl)methylidene]-1,3-thiazol-5-one
CID 2922507

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of 4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one (CID 768647) is 4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for 4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for 4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is CCSC1=NC(=CC=C2Oc3ccccc3N2CC)C(=O)S1.
What is the InChIKey of 4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
The InChIKey is MNYFVQMYUGLTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S2/c1-3-18-12-7-5-6-8-13(12)20-14(18)10-9-11-15(19)22-16(17-11)21-4-2/h5-10H,3-4H2,1-2H3.
What are the key properties of 4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one?
4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one has a molecular weight of 332.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethyl-1,3-benzoxazol-2-ylidene)ethylidene]-2-ethylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 768647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).