4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one

C15H14Cl3N3O3S — CID 133474480

IUPAC4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one
SMILESCC1CN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)CCS1(=O)=O
InChIInChI=1S/C15H14Cl3N3O3S/c1-9-8-20(4-5-25(9,23)24)13-3-2-10(6-11(13)16)21-15(22)14(18)12(17)7-19-21/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeySNADSFZDTHQXBY-UHFFFAOYSA-N
MW422.72 g/mol
LogP2.82
Rot. Bonds2

About 4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one

4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one (PubChem CID 133474480) has the molecular formula C15H14Cl3N3O3S and a molecular weight of 422.72 g/mol. Its IUPAC name is 4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one
PubChem CID133474480
Molecular FormulaC15H14Cl3N3O3S
Molecular Weight422.72 g/mol
Exact Mass420.98
IUPAC Name4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one
SMILESCC1CN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)CCS1(=O)=O
InChIInChI=1S/C15H14Cl3N3O3S/c1-9-8-20(4-5-25(9,23)24)13-3-2-10(6-11(13)16)21-15(22)14(18)12(17)7-19-21/h2-3,6-7,9H,4-5,8H2,1H3
InChIKeySNADSFZDTHQXBY-UHFFFAOYSA-N
XLogP2.82
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.72
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one (CID 133474480) is 4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one is CC1CN(c2ccc(-n3ncc(Cl)c(Cl)c3=O)cc2Cl)CCS1(=O)=O.
What is the InChIKey of 4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one?
The InChIKey is SNADSFZDTHQXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3N3O3S/c1-9-8-20(4-5-25(9,23)24)13-3-2-10(6-11(13)16)21-15(22)14(18)12(17)7-19-21/h2-3,6-7,9H,4-5,8H2,1H3.
What are the key properties of 4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one?
4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one has a molecular weight of 422.72 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one is sourced from PubChem (CID 133474480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).