(2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile

C20H16N2O3S2 — CID 58066442

IUPAC(2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile
SMILESCOc1cc(/C=C(\C#N)C(C)=O)cc(CSc2nc3ccccc3s2)c1O
InChIInChI=1S/C20H16N2O3S2/c1-12(23)14(10-21)7-13-8-15(19(24)17(9-13)25-2)11-26-20-22-16-5-3-4-6-18(16)27-20/h3-9,24H,11H2,1-2H3/b14-7+
InChIKeyOEEBXPUMRKRXJK-VGOFMYFVSA-N
MW396.49 g/mol
LogP4.80
Rot. Bonds6

About (2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile

(2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile (PubChem CID 58066442) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile.

Molecular Properties

Compound Name(2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile
PubChem CID58066442
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC Name(2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile
SMILESCOc1cc(/C=C(\C#N)C(C)=O)cc(CSc2nc3ccccc3s2)c1O
InChIInChI=1S/C20H16N2O3S2/c1-12(23)14(10-21)7-13-8-15(19(24)17(9-13)25-2)11-26-20-22-16-5-3-4-6-18(16)27-20/h3-9,24H,11H2,1-2H3/b14-7+
InChIKeyOEEBXPUMRKRXJK-VGOFMYFVSA-N
XLogP4.80
TPSA83.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzothiazol-2-yl)-3-(3,4-dihydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 4797184
2-[4-(1,3-benzothiazol-2-ylsulfanylmethyl)-1,3-thiazol-2-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 3734532
methyl 2-(1,3-benzothiazol-2-ylsulfanylmethyl)-6-methoxybenzoate
CID 46184555
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]benzamide
CID 3916329
(E)-N-(1,3-benzothiazol-2-yl)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 44885955
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 4216154
2-(1,3-benzothiazol-2-ylsulfanyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 3522365
5-(1,3-benzothiazol-2-ylsulfanylmethyl)-2-methoxybenzonitrile
CID 65341795
4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-chloroethenyl]-2,6-dimethoxyphenol
CID 135771332
4-(1,3-benzothiazol-2-ylsulfanylmethyl)-N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]benzamide
CID 2359364
N-[(E)-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]methylideneamino]-4-fluorobenzamide
CID 6873026
2-(1,3-benzothiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 2789971

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile?
The IUPAC name of (2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile (CID 58066442) is (2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile.
What is the SMILES notation for (2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile?
The canonical SMILES for (2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile is COc1cc(/C=C(\C#N)C(C)=O)cc(CSc2nc3ccccc3s2)c1O.
What is the InChIKey of (2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile?
The InChIKey is OEEBXPUMRKRXJK-VGOFMYFVSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c1-12(23)14(10-21)7-13-8-15(19(24)17(9-13)25-2)11-26-20-22-16-5-3-4-6-18(16)27-20/h3-9,24H,11H2,1-2H3/b14-7+.
What are the key properties of (2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile?
(2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile has a molecular weight of 396.49 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-hydroxy-5-methoxyphenyl]methylidene]-3-oxobutanenitrile is sourced from PubChem (CID 58066442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).