2-tert-butyl-4-chloro-5-[(2Z)-2-hydroxyimino-2-phenylethyl]sulfanylpyridazin-3-one

C16H18ClN3O2S — CID 53497679

IUPAC2-tert-butyl-4-chloro-5-[(2Z)-2-hydroxyimino-2-phenylethyl]sulfanylpyridazin-3-one
SMILESCC(C)(C)n1ncc(SC/C(=N\O)c2ccccc2)c(Cl)c1=O
InChIInChI=1S/C16H18ClN3O2S/c1-16(2,3)20-15(21)14(17)13(9-18-20)23-10-12(19-22)11-7-5-4-6-8-11/h4-9,22H,10H2,1-3H3/b19-12+
InChIKeySLGOEGIPBBPDPK-XDHOZWIPSA-N
MW351.86 g/mol
LogP3.62
Rot. Bonds4

About 2-tert-butyl-4-chloro-5-[(2Z)-2-hydroxyimino-2-phenylethyl]sulfanylpyridazin-3-one

2-tert-butyl-4-chloro-5-[(2Z)-2-hydroxyimino-2-phenylethyl]sulfanylpyridazin-3-one (PubChem CID 53497679) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[(2Z)-2-hydroxyimino-2-phenylethyl]sulfanylpyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[(2Z)-2-hydroxyimino-2-phenylethyl]sulfanylpyridazin-3-one
PubChem CID53497679
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name2-tert-butyl-4-chloro-5-[(2Z)-2-hydroxyimino-2-phenylethyl]sulfanylpyridazin-3-one
SMILESCC(C)(C)n1ncc(SC/C(=N\O)c2ccccc2)c(Cl)c1=O
InChIInChI=1S/C16H18ClN3O2S/c1-16(2,3)20-15(21)14(17)13(9-18-20)23-10-12(19-22)11-7-5-4-6-8-11/h4-9,22H,10H2,1-3H3/b19-12+
InChIKeySLGOEGIPBBPDPK-XDHOZWIPSA-N
XLogP3.62
TPSA67.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-tert-butyl-4-chloro-5-[(2Z)-2-hydroxyimino-2-phenylethyl]sulfanylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[(2Z)-2-hydroxyimino-2-phenylethyl]sulfanylpyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[(2Z)-2-hydroxyimino-2-phenylethyl]sulfanylpyridazin-3-one (CID 53497679) is 2-tert-butyl-4-chloro-5-[(2Z)-2-hydroxyimino-2-phenylethyl]sulfanylpyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[(2Z)-2-hydroxyimino-2-phenylethyl]sulfanylpyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[(2Z)-2-hydroxyimino-2-phenylethyl]sulfanylpyridazin-3-one is CC(C)(C)n1ncc(SC/C(=N\O)c2ccccc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[(2Z)-2-hydroxyimino-2-phenylethyl]sulfanylpyridazin-3-one?
The InChIKey is SLGOEGIPBBPDPK-XDHOZWIPSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-16(2,3)20-15(21)14(17)13(9-18-20)23-10-12(19-22)11-7-5-4-6-8-11/h4-9,22H,10H2,1-3H3/b19-12+.
What are the key properties of 2-tert-butyl-4-chloro-5-[(2Z)-2-hydroxyimino-2-phenylethyl]sulfanylpyridazin-3-one?
2-tert-butyl-4-chloro-5-[(2Z)-2-hydroxyimino-2-phenylethyl]sulfanylpyridazin-3-one has a molecular weight of 351.86 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[(2Z)-2-hydroxyimino-2-phenylethyl]sulfanylpyridazin-3-one is sourced from PubChem (CID 53497679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).