ethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate

C22H26Cl2N6O4S — CID 143395618

IUPACethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate
SMILESCC.CCOC(=O)NC(=O)/C(C#N)=N\Nc1cc(Cl)c(Sc2cc(C(C)C)c(=O)n(C)n2)c(Cl)c1
InChIInChI=1S/C20H20Cl2N6O4S.C2H6/c1-5-32-20(31)24-18(29)15(9-23)26-25-11-6-13(21)17(14(22)7-11)33-16-8-12(10(2)3)19(30)28(4)27-16;1-2/h6-8,10,25H,5H2,1-4H3,(H,24,29,31);1-2H3/b26-15-;
InChIKeyIBCYPABETLBBFA-JCYJKQRTSA-N
MW541.46 g/mol
LogP4.95
Rot. Bonds7

About ethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate

ethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 143395618) has the molecular formula C22H26Cl2N6O4S and a molecular weight of 541.46 g/mol. Its IUPAC name is ethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Nameethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate
PubChem CID143395618
Molecular FormulaC22H26Cl2N6O4S
Molecular Weight541.46 g/mol
Exact Mass540.11
IUPAC Nameethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate
SMILESCC.CCOC(=O)NC(=O)/C(C#N)=N\Nc1cc(Cl)c(Sc2cc(C(C)C)c(=O)n(C)n2)c(Cl)c1
InChIInChI=1S/C20H20Cl2N6O4S.C2H6/c1-5-32-20(31)24-18(29)15(9-23)26-25-11-6-13(21)17(14(22)7-11)33-16-8-12(10(2)3)19(30)28(4)27-16;1-2/h6-8,10,25H,5H2,1-4H3,(H,24,29,31);1-2H3/b26-15-;
InChIKeyIBCYPABETLBBFA-JCYJKQRTSA-N
XLogP4.95
TPSA138.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.46
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (4E)-4-cyano-4-[[3,5-dichloro-4-[(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)methyl]phenyl]hydrazinylidene]-3-oxobutanoate
CID 172988667
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 164765758
ethyl N-[(2Z)-2-[[3-chloro-5-fluoro-4-[[6-oxo-4-(1,1,1-trideuteriopropan-2-yl)-1H-pyridazin-3-yl]oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 172950597
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-fluorophenyl)-6-oxopyridazin-3-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 164850608
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]-3,5-dioxo-1,2,4-triazine-6-carbonitrile;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)methyl]phenyl]hydrazinylidene]acetyl]carbamate
CID 172942175
ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate
CID 166060545
ethyl N-[(2E)-2-[[3-chloro-5-methyl-4-(3-propan-2-ylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 156644550
ethyl N-[2-[[3-bromo-5-chloro-4-[[5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-6-oxo-1H-pyridazin-3-yl]oxy]phenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 175746824
ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 156644483
ethyl N-[2-[[4-[(1-benzyl-5-chloro-6-oxo-3-pyridinyl)oxy]-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 166060533
ethyl N-[(2E)-2-[[6-chloro-7-[(6-oxo-4-propan-2-yl-1H-pyridazin-3-yl)oxy]-2,3-dihydro-1H-inden-4-yl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 153374466
ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(4-cyclopentyl-5-oxopyrazolo[4,5-b]pyridin-1-yl)phenyl]hydrazinylidene]acetyl]carbamate
CID 170929123

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate?
The IUPAC name of ethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate (CID 143395618) is ethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for ethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate?
The canonical SMILES for ethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate is CC.CCOC(=O)NC(=O)/C(C#N)=N\Nc1cc(Cl)c(Sc2cc(C(C)C)c(=O)n(C)n2)c(Cl)c1.
What is the InChIKey of ethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is IBCYPABETLBBFA-JCYJKQRTSA-N. The full InChI is InChI=1S/C20H20Cl2N6O4S.C2H6/c1-5-32-20(31)24-18(29)15(9-23)26-25-11-6-13(21)17(14(22)7-11)33-16-8-12(10(2)3)19(30)28(4)27-16;1-2/h6-8,10,25H,5H2,1-4H3,(H,24,29,31);1-2H3/b26-15-;.
What are the key properties of ethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate?
ethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 541.46 g/mol, XLogP of 4.95, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl N-[(2Z)-2-cyano-2-[[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)sulfanylphenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 143395618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).