2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one

C23H21Cl3N2OS — CID 19807199

IUPAC2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2ccc(/C(=C/Cl)c3ccc(Cl)cc3)cc2)c(Cl)c1=O
InChIInChI=1S/C23H21Cl3N2OS/c1-23(2,3)28-22(29)21(26)20(13-27-28)30-14-15-4-6-16(7-5-15)19(12-24)17-8-10-18(25)11-9-17/h4-13H,14H2,1-3H3/b19-12-
InChIKeyFMEBVPNFFYCZQY-UNOMPAQXSA-N
MW479.86 g/mol
LogP7.23
Rot. Bonds5

About 2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one (PubChem CID 19807199) has the molecular formula C23H21Cl3N2OS and a molecular weight of 479.86 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
PubChem CID19807199
Molecular FormulaC23H21Cl3N2OS
Molecular Weight479.86 g/mol
Exact Mass478.04
IUPAC Name2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one
SMILESCC(C)(C)n1ncc(SCc2ccc(/C(=C/Cl)c3ccc(Cl)cc3)cc2)c(Cl)c1=O
InChIInChI=1S/C23H21Cl3N2OS/c1-23(2,3)28-22(29)21(26)20(13-27-28)30-14-15-4-6-16(7-5-15)19(12-24)17-8-10-18(25)11-9-17/h4-13H,14H2,1-3H3/b19-12-
InChIKeyFMEBVPNFFYCZQY-UNOMPAQXSA-N
XLogP7.23
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.86
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-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

Related Compounds

4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]benzamide
CID 168873537
2-tert-butyl-4-chloro-5-[[3-(4-chlorobenzoyl)phenyl]methylsulfanyl]pyridazin-3-one
CID 22358137
2-tert-butyl-4-chloro-5-[(4-phenylphenyl)methylsulfanyl]pyridazin-3-one
CID 13469257
5-[(4-but-2-enoxyphenyl)methylsulfanyl]-2-tert-butyl-4-chloropyridazin-3-one
CID 56620181
2-tert-butyl-4-chloro-5-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]pyridazin-3-one
CID 10938510
2-tert-butyl-4-chloro-5-(2-phenylethylsulfanyl)pyridazin-3-one
CID 22358119
2-tert-butyl-4-chloro-5-(naphthalen-1-ylmethylsulfanyl)pyridazin-3-one
CID 22358176
4-[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)sulfanylmethyl]phenyl]butyl phenylmethanesulfonate
CID 140870631
2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-ethenylpyridazin-3-one
CID 22358133
2-tert-butyl-4-chloro-5-[[4-(4-(18F)fluorobutyl)phenyl]methylsulfanyl]pyridazin-3-one;2-tert-butyl-4-chloro-5-[(4-pentylphenyl)methoxy]pyridazin-3-one;2-tert-butyl-4-chloro-5-[[4-(propoxymethyl)phenyl]methoxy]pyridazin-3-one;methane
CID 159544953
5-tert-butyl-1-[[4-(4-chlorobenzoyl)phenyl]methyl]pyrazolo[4,5-d]pyridazin-4-one
CID 18919212
2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one
CID 54686946

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one (CID 19807199) is 2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one is CC(C)(C)n1ncc(SCc2ccc(/C(=C/Cl)c3ccc(Cl)cc3)cc2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one?
The InChIKey is FMEBVPNFFYCZQY-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H21Cl3N2OS/c1-23(2,3)28-22(29)21(26)20(13-27-28)30-14-15-4-6-16(7-5-15)19(12-24)17-8-10-18(25)11-9-17/h4-13H,14H2,1-3H3/b19-12-.
What are the key properties of 2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one has a molecular weight of 479.86 g/mol, XLogP of 7.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[[4-[(Z)-2-chloro-1-(4-chlorophenyl)ethenyl]phenyl]methylsulfanyl]pyridazin-3-one is sourced from PubChem (CID 19807199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).