5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile

C21H20N4O4S2 — CID 135905590

IUPAC5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(/N=C2\OC(=Cc3sc(=S)n(C[C@@H]4CCCO4)c3O)N=C2C#N)cc1
InChIInChI=1S/C21H20N4O4S2/c1-2-27-14-7-5-13(6-8-14)23-19-16(11-22)24-18(29-19)10-17-20(26)25(21(30)31-17)12-15-4-3-9-28-15/h5-8,10,15,26H,2-4,9,12H2,1H3/b18-10?,23-19-/t15-/m0/s1
InChIKeyOAEQCNOQRHTJFR-CQTDVHFGSA-N
MW456.55 g/mol
LogP4.59
Rot. Bonds6

About 5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile

5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile (PubChem CID 135905590) has the molecular formula C21H20N4O4S2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile
PubChem CID135905590
Molecular FormulaC21H20N4O4S2
Molecular Weight456.55 g/mol
Exact Mass456.09
IUPAC Name5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile
SMILESCCOc1ccc(/N=C2\OC(=Cc3sc(=S)n(C[C@@H]4CCCO4)c3O)N=C2C#N)cc1
InChIInChI=1S/C21H20N4O4S2/c1-2-27-14-7-5-13(6-8-14)23-19-16(11-22)24-18(29-19)10-17-20(26)25(21(30)31-17)12-15-4-3-9-28-15/h5-8,10,15,26H,2-4,9,12H2,1H3/b18-10?,23-19-/t15-/m0/s1
InChIKeyOAEQCNOQRHTJFR-CQTDVHFGSA-N
XLogP4.59
TPSA101.36 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-ethoxyphenyl)imino-1,3-oxazole-4-carbonitrile
CID 135829200
2-[(3-benzyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-ethoxyphenyl)imino-1,3-oxazole-4-carbonitrile
CID 135858325
2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile
CID 135401747
5-[(5-bromoindol-3-ylidene)methyl]-4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-1,3-thiazole-2-thione
CID 137065323
5-[[2-chloro-5-(trifluoromethyl)phenyl]iminomethyl]-4-hydroxy-3-(oxolan-2-ylmethyl)-1,3-thiazole-2-thione
CID 135649237
1-(4-ethoxyphenyl)-2-(oxolan-2-ylmethoxy)ethanone
CID 43798299
5-(4-butoxybenzoyl)-6-hydroxy-4-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyridine-3-carbonitrile
CID 27350358
4-(4-chlorophenyl)-3-[(4-ethoxyphenyl)methylideneamino]-N-(oxolan-2-ylmethyl)-1,3-thiazol-2-imine
CID 3480787
2-[2-(4-ethoxyphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4805171
2-[(5R)-2-(4-ethoxyphenyl)imino-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazolidin-5-yl]-N-naphthalen-1-ylacetamide
CID 25398429
2-(4-cyanophenoxy)-N-ethyl-N-(oxolan-2-ylmethyl)acetamide
CID 61344785
3-ethoxy-4-(oxolan-2-ylmethoxy)benzonitrile
CID 60657015

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile (CID 135905590) is 5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile is CCOc1ccc(/N=C2\OC(=Cc3sc(=S)n(C[C@@H]4CCCO4)c3O)N=C2C#N)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile?
The InChIKey is OAEQCNOQRHTJFR-CQTDVHFGSA-N. The full InChI is InChI=1S/C21H20N4O4S2/c1-2-27-14-7-5-13(6-8-14)23-19-16(11-22)24-18(29-19)10-17-20(26)25(21(30)31-17)12-15-4-3-9-28-15/h5-8,10,15,26H,2-4,9,12H2,1H3/b18-10?,23-19-/t15-/m0/s1.
What are the key properties of 5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile?
5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile has a molecular weight of 456.55 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 135905590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).