2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile

C18H14N4O2S2 — CID 135401747

IUPAC2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile
SMILESC=CCn1c(O)c(C=C2N=C(C#N)/C(=N/c3ccc(C)cc3)O2)sc1=S
InChIInChI=1S/C18H14N4O2S2/c1-3-8-22-17(23)14(26-18(22)25)9-15-21-13(10-19)16(24-15)20-12-6-4-11(2)5-7-12/h3-7,9,23H,1,8H2,2H3/b15-9?,20-16-
InChIKeyUSSULWPDMJOOOF-NZPBFXLSSA-N
MW382.47 g/mol
LogP4.50
Rot. Bonds4

About 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile

2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile (PubChem CID 135401747) has the molecular formula C18H14N4O2S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile
PubChem CID135401747
Molecular FormulaC18H14N4O2S2
Molecular Weight382.47 g/mol
Exact Mass382.06
IUPAC Name2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile
SMILESC=CCn1c(O)c(C=C2N=C(C#N)/C(=N/c3ccc(C)cc3)O2)sc1=S
InChIInChI=1S/C18H14N4O2S2/c1-3-8-22-17(23)14(26-18(22)25)9-15-21-13(10-19)16(24-15)20-12-6-4-11(2)5-7-12/h3-7,9,23H,1,8H2,2H3/b15-9?,20-16-
InChIKeyUSSULWPDMJOOOF-NZPBFXLSSA-N
XLogP4.50
TPSA82.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-hydroxy-3-(2-methoxyethyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile
CID 135401748
(2E)-2-[[4-hydroxy-3-(3-methoxypropyl)-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile
CID 135444327
2-[[3-(furan-2-ylmethyl)-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile
CID 135416835
(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
(2E)-5-(4-ethoxyphenyl)imino-2-[[4-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazol-5-yl]methylidene]-1,3-oxazole-4-carbonitrile
CID 135829225
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
4-hydroxy-5-[(4-methylphenyl)iminomethyl]-3-prop-2-enyl-1,3-thiazol-2-one
CID 135941305
4-hydroxy-5-[(2-phenylindol-3-ylidene)methyl]-3-prop-2-enyl-1,3-thiazole-2-thione
CID 3108427
methyl 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylideneamino]benzoate
CID 4570410
5-(benzimidazol-2-ylidenemethyl)-3-ethyl-4-hydroxy-1,3-thiazole-2-thione
CID 1311812
4-(4-chlorophenyl)-N-(4-methylphenyl)-3-prop-2-enyl-1,3-thiazol-2-imine;hydrobromide
CID 45125372
5-fluoro-3-(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)indol-2-one
CID 1299188

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile?
The IUPAC name of 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) is 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile is C=CCn1c(O)c(C=C2N=C(C#N)/C(=N/c3ccc(C)cc3)O2)sc1=S.
What is the InChIKey of 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile?
The InChIKey is USSULWPDMJOOOF-NZPBFXLSSA-N. The full InChI is InChI=1S/C18H14N4O2S2/c1-3-8-22-17(23)14(26-18(22)25)9-15-21-13(10-19)16(24-15)20-12-6-4-11(2)5-7-12/h3-7,9,23H,1,8H2,2H3/b15-9?,20-16-.
What are the key properties of 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile?
2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile has a molecular weight of 382.47 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-prop-2-enyl-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-5-(4-methylphenyl)imino-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 135401747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).