[2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]hydrazinylidene]acetyl]carbamic acid

C17H14Cl2N6O4S — CID 150977620

IUPAC[2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]hydrazinylidene]acetyl]carbamic acid
SMILESCC(C)c1cc(Sc2c(Cl)cc(NN=C(C#N)C(=O)NC(=O)O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C17H14Cl2N6O4S/c1-7(2)9-5-13(24-25-15(9)26)30-14-10(18)3-8(4-11(14)19)22-23-12(6-20)16(27)21-17(28)29/h3-5,7,22H,1-2H3,(H,21,27)(H,25,26)(H,28,29)
InChIKeyLPKQSOBVYBBHEP-UHFFFAOYSA-N
MW469.31 g/mol
LogP3.44
Rot. Bonds6

About [2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]hydrazinylidene]acetyl]carbamic acid

[2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]hydrazinylidene]acetyl]carbamic acid (PubChem CID 150977620) has the molecular formula C17H14Cl2N6O4S and a molecular weight of 469.31 g/mol. Its IUPAC name is [2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]hydrazinylidene]acetyl]carbamic acid.

Molecular Properties

Compound Name[2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]hydrazinylidene]acetyl]carbamic acid
PubChem CID150977620
Molecular FormulaC17H14Cl2N6O4S
Molecular Weight469.31 g/mol
Exact Mass468.02
IUPAC Name[2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]hydrazinylidene]acetyl]carbamic acid
SMILESCC(C)c1cc(Sc2c(Cl)cc(NN=C(C#N)C(=O)NC(=O)O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C17H14Cl2N6O4S/c1-7(2)9-5-13(24-25-15(9)26)30-14-10(18)3-8(4-11(14)19)22-23-12(6-20)16(27)21-17(28)29/h3-5,7,22H,1-2H3,(H,21,27)(H,25,26)(H,28,29)
InChIKeyLPKQSOBVYBBHEP-UHFFFAOYSA-N
XLogP3.44
TPSA160.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.31
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of [2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]hydrazinylidene]acetyl]carbamic acid?
The IUPAC name of [2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]hydrazinylidene]acetyl]carbamic acid (CID 150977620) is [2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]hydrazinylidene]acetyl]carbamic acid.
What is the SMILES notation for [2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]hydrazinylidene]acetyl]carbamic acid?
The canonical SMILES for [2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]hydrazinylidene]acetyl]carbamic acid is CC(C)c1cc(Sc2c(Cl)cc(NN=C(C#N)C(=O)NC(=O)O)cc2Cl)n[nH]c1=O.
What is the InChIKey of [2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]hydrazinylidene]acetyl]carbamic acid?
The InChIKey is LPKQSOBVYBBHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N6O4S/c1-7(2)9-5-13(24-25-15(9)26)30-14-10(18)3-8(4-11(14)19)22-23-12(6-20)16(27)21-17(28)29/h3-5,7,22H,1-2H3,(H,21,27)(H,25,26)(H,28,29).
What are the key properties of [2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]hydrazinylidene]acetyl]carbamic acid?
[2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]hydrazinylidene]acetyl]carbamic acid has a molecular weight of 469.31 g/mol, XLogP of 3.44, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-2-[[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)sulfanyl]phenyl]hydrazinylidene]acetyl]carbamic acid is sourced from PubChem (CID 150977620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).