(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide

C19H17NO3S — CID 53302610

IUPAC(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide
SMILESCSc1ccc(NC(=O)/C=C/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17NO3S/c1-24-16-9-7-15(8-10-16)20-19(21)5-3-2-4-14-6-11-17-18(12-14)23-13-22-17/h2-12H,13H2,1H3,(H,20,21)/b4-2+,5-3+
InChIKeyZRWHPGMGVHAHSO-ZUVMSYQZSA-N
MW339.42 g/mol
LogP4.35
Rot. Bonds5

About (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide

(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide (PubChem CID 53302610) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide.

Molecular Properties

Compound Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide
PubChem CID53302610
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide
SMILESCSc1ccc(NC(=O)/C=C/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C19H17NO3S/c1-24-16-9-7-15(8-10-16)20-19(21)5-3-2-4-14-6-11-17-18(12-14)23-13-22-17/h2-12H,13H2,1H3,(H,20,21)/b4-2+,5-3+
InChIKeyZRWHPGMGVHAHSO-ZUVMSYQZSA-N
XLogP4.35
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,3-benzodioxol-5-yl)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]prop-2-enamide
CID 5093888
1-(1,3-benzodioxol-5-yl)-3-(4-methylsulfanylphenyl)urea
CID 46860083
5-(1,3-benzodioxol-5-yl)-N,N-dimethylpenta-2,4-dienamide
CID 3065846
(2S)-2-[[(2Z,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl]amino]propanoic acid
CID 24832825
N-[4-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]phenyl]prop-2-enamide
CID 146600047
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(2-hydroxyethyl)penta-2,4-dienamide
CID 87135324
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
5-(1,3-benzodioxol-5-yl)penta-2,4-dienoyl chloride
CID 71404419
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-pyridinyl)penta-2,4-dienamide
CID 53302716
5-(1,3-benzodioxol-5-yl)-N-piperidin-1-ylpenta-2,4-dienamide
CID 87362285
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(1-hydroxybutan-2-yl)penta-2,4-dienamide
CID 45482114
5-(1,3-benzodioxol-5-yl)-N,N-diethylpenta-2,4-dienamide
CID 3054389

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide?
The IUPAC name of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide (CID 53302610) is (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide.
What is the SMILES notation for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide?
The canonical SMILES for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide is CSc1ccc(NC(=O)/C=C/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide?
The InChIKey is ZRWHPGMGVHAHSO-ZUVMSYQZSA-N. The full InChI is InChI=1S/C19H17NO3S/c1-24-16-9-7-15(8-10-16)20-19(21)5-3-2-4-14-6-11-17-18(12-14)23-13-22-17/h2-12H,13H2,1H3,(H,20,21)/b4-2+,5-3+.
What are the key properties of (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide?
(2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide has a molecular weight of 339.42 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(1,3-benzodioxol-5-yl)-N-(4-methylsulfanylphenyl)penta-2,4-dienamide is sourced from PubChem (CID 53302610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).