(2E,4Z)-2-methyl-5-(methylideneamino)-N'-methylsulfonylpenta-2,4-dienehydrazide

C8H13N3O3S — CID 167180070

IUPAC(2E,4Z)-2-methyl-5-(methylideneamino)-N'-methylsulfonylpenta-2,4-dienehydrazide
SMILESC=N/C=C\C=C(/C)C(=O)NNS(C)(=O)=O
InChIInChI=1S/C8H13N3O3S/c1-7(5-4-6-9-2)8(12)10-11-15(3,13)14/h4-6,11H,2H2,1,3H3,(H,10,12)/b6-4-,7-5+
InChIKeyOXQAFVJYUHRSFD-XGXWUAJZSA-N
MW231.28 g/mol
LogP-0.27
Rot. Bonds5

About (2E,4Z)-2-methyl-5-(methylideneamino)-N'-methylsulfonylpenta-2,4-dienehydrazide

(2E,4Z)-2-methyl-5-(methylideneamino)-N'-methylsulfonylpenta-2,4-dienehydrazide (PubChem CID 167180070) has the molecular formula C8H13N3O3S and a molecular weight of 231.28 g/mol. Its IUPAC name is (2E,4Z)-2-methyl-5-(methylideneamino)-N'-methylsulfonylpenta-2,4-dienehydrazide.

Molecular Properties

Compound Name(2E,4Z)-2-methyl-5-(methylideneamino)-N'-methylsulfonylpenta-2,4-dienehydrazide
PubChem CID167180070
Molecular FormulaC8H13N3O3S
Molecular Weight231.28 g/mol
Exact Mass231.07
IUPAC Name(2E,4Z)-2-methyl-5-(methylideneamino)-N'-methylsulfonylpenta-2,4-dienehydrazide
SMILESC=N/C=C\C=C(/C)C(=O)NNS(C)(=O)=O
InChIInChI=1S/C8H13N3O3S/c1-7(5-4-6-9-2)8(12)10-11-15(3,13)14/h4-6,11H,2H2,1,3H3,(H,10,12)/b6-4-,7-5+
InChIKeyOXQAFVJYUHRSFD-XGXWUAJZSA-N
XLogP-0.27
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-amine
CID 89331751
N-[(1E,3Z)-4-(methylideneamino)buta-1,3-dienyl]acetamide
CID 143328534
[(2Z,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]boronic acid
CID 146760706
(4Z,7Z,10Z,13Z,16Z,19Z)-N-methyl-N-[2-[[(2E,4Z)-2-methyl-5-(methylideneamino)penta-2,4-dienoyl]amino]ethyl]docosa-4,7,10,13,16,19-hexaenamide
CID 129157094
N-[(E)-2-(2-methylsulfonylhydrazinyl)prop-2-enylideneamino]methanesulfonamide
CID 117062207
2,3-dihydroxy-1-N',4-N'-bis(methylsulfonyl)butanedihydrazide
CID 3618199
(2Z,4Z)-N-ethyl-N-methyl-5-(methylideneamino)penta-2,4-dien-2-amine
CID 134185502
but-3-en-2-one;dimethyl-methylidene-oxo-λ6-sulfane
CID 159903560
N'-methylsulfonylcyclopropanecarbohydrazide;hydrochloride
CID 174828872
(Z)-N-[(2E,4Z)-5-(methylideneamino)penta-2,4-dien-2-yl]-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enamide
CID 155297575
3-methyl-4-(methylideneamino)but-3-en-2-one
CID 123257729
(E)-N,2-dimethyl-4-prop-1-en-2-yliminobut-2-enamide
CID 145305765

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-methyl-5-(methylideneamino)-N'-methylsulfonylpenta-2,4-dienehydrazide?
The IUPAC name of (2E,4Z)-2-methyl-5-(methylideneamino)-N'-methylsulfonylpenta-2,4-dienehydrazide (CID 167180070) is (2E,4Z)-2-methyl-5-(methylideneamino)-N'-methylsulfonylpenta-2,4-dienehydrazide.
What is the SMILES notation for (2E,4Z)-2-methyl-5-(methylideneamino)-N'-methylsulfonylpenta-2,4-dienehydrazide?
The canonical SMILES for (2E,4Z)-2-methyl-5-(methylideneamino)-N'-methylsulfonylpenta-2,4-dienehydrazide is C=N/C=C\C=C(/C)C(=O)NNS(C)(=O)=O.
What is the InChIKey of (2E,4Z)-2-methyl-5-(methylideneamino)-N'-methylsulfonylpenta-2,4-dienehydrazide?
The InChIKey is OXQAFVJYUHRSFD-XGXWUAJZSA-N. The full InChI is InChI=1S/C8H13N3O3S/c1-7(5-4-6-9-2)8(12)10-11-15(3,13)14/h4-6,11H,2H2,1,3H3,(H,10,12)/b6-4-,7-5+.
What are the key properties of (2E,4Z)-2-methyl-5-(methylideneamino)-N'-methylsulfonylpenta-2,4-dienehydrazide?
(2E,4Z)-2-methyl-5-(methylideneamino)-N'-methylsulfonylpenta-2,4-dienehydrazide has a molecular weight of 231.28 g/mol, XLogP of -0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-methyl-5-(methylideneamino)-N'-methylsulfonylpenta-2,4-dienehydrazide is sourced from PubChem (CID 167180070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).