3-ethyl-5-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione

C22H20N2O2S2 — CID 90919781

IUPAC3-ethyl-5-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione
SMILESCCN1C(=C=Cc2sc(=S)n(CC)c2O)Oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C22H20N2O2S2/c1-3-23-17-14-16(15-8-6-5-7-9-15)10-11-18(17)26-20(23)13-12-19-21(25)24(4-2)22(27)28-19/h5-12,14,25H,3-4H2,1-2H3
InChIKeyGKXHMEPOXNJNGW-UHFFFAOYSA-N
MW408.55 g/mol
LogP6.04
Rot. Bonds4

About 3-ethyl-5-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione

3-ethyl-5-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione (PubChem CID 90919781) has the molecular formula C22H20N2O2S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 3-ethyl-5-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-ethyl-5-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione
PubChem CID90919781
Molecular FormulaC22H20N2O2S2
Molecular Weight408.55 g/mol
Exact Mass408.10
IUPAC Name3-ethyl-5-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione
SMILESCCN1C(=C=Cc2sc(=S)n(CC)c2O)Oc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C22H20N2O2S2/c1-3-23-17-14-16(15-8-6-5-7-9-15)10-11-18(17)26-20(23)13-12-19-21(25)24(4-2)22(27)28-19/h5-12,14,25H,3-4H2,1-2H3
InChIKeyGKXHMEPOXNJNGW-UHFFFAOYSA-N
XLogP6.04
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethenyl]-4-hydroxy-2-sulfanylidene-1,3-thiazol-3-yl]acetic acid
CID 91578175
5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
CID 1311812
3-ethyl-5-[2-(1-ethyl-2-pyridinylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione
CID 91289516
2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)-1-phenylethanimine
CID 57270516
3-[2-[2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonic acid
CID 123776006
potassium [(2Z)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-selenazolidin-5-ylidene)-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonate
CID 59937868
(2Z)-3-ethyl-2-[(2Z)-2-[(3-ethyl-5-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazole
CID 6766745
3-[(2Z)-2-[(2E)-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)ethylidene]-5-phenyl-1,3-benzoxazol-3-yl]propane-1-sulfonate
CID 140637550
3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole
CID 2305177
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
3-ethyl-2-[2-[(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]but-1-enyl]-5-phenyl-2H-thiopyrano[2,3-d][1,3]oxazol-3-ium
CID 54025546
3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate
CID 73242382

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione?
The IUPAC name of 3-ethyl-5-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione (CID 90919781) is 3-ethyl-5-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione.
What is the SMILES notation for 3-ethyl-5-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione?
The canonical SMILES for 3-ethyl-5-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione is CCN1C(=C=Cc2sc(=S)n(CC)c2O)Oc2ccc(-c3ccccc3)cc21.
What is the InChIKey of 3-ethyl-5-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione?
The InChIKey is GKXHMEPOXNJNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2S2/c1-3-23-17-14-16(15-8-6-5-7-9-15)10-11-18(17)26-20(23)13-12-19-21(25)24(4-2)22(27)28-19/h5-12,14,25H,3-4H2,1-2H3.
What are the key properties of 3-ethyl-5-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione?
3-ethyl-5-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione has a molecular weight of 408.55 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[2-(3-ethyl-5-phenyl-1,3-benzoxazol-2-ylidene)ethenyl]-4-hydroxy-1,3-thiazole-2-thione is sourced from PubChem (CID 90919781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).