7-chloro-2-(2,4-dichlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one

C18H12Cl3NO3S — CID 10502683

IUPAC7-chloro-2-(2,4-dichlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one
SMILESO=C1CC(c2ccc(Cl)cc2Cl)CC2=C1S(=O)(=O)c1cc(Cl)ccc1N2
InChIInChI=1S/C18H12Cl3NO3S/c19-10-1-3-12(13(21)7-10)9-5-15-18(16(23)6-9)26(24,25)17-8-11(20)2-4-14(17)22-15/h1-4,7-9,22H,5-6H2
InChIKeyJYSNDRNGUWYGDV-UHFFFAOYSA-N
MW428.72 g/mol
LogP5.20
Rot. Bonds1

About 7-chloro-2-(2,4-dichlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one

7-chloro-2-(2,4-dichlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one (PubChem CID 10502683) has the molecular formula C18H12Cl3NO3S and a molecular weight of 428.72 g/mol. Its IUPAC name is 7-chloro-2-(2,4-dichlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one.

Molecular Properties

Compound Name7-chloro-2-(2,4-dichlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one
PubChem CID10502683
Molecular FormulaC18H12Cl3NO3S
Molecular Weight428.72 g/mol
Exact Mass426.96
IUPAC Name7-chloro-2-(2,4-dichlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one
SMILESO=C1CC(c2ccc(Cl)cc2Cl)CC2=C1S(=O)(=O)c1cc(Cl)ccc1N2
InChIInChI=1S/C18H12Cl3NO3S/c19-10-1-3-12(13(21)7-10)9-5-15-18(16(23)6-9)26(24,25)17-8-11(20)2-4-14(17)22-15/h1-4,7-9,22H,5-6H2
InChIKeyJYSNDRNGUWYGDV-UHFFFAOYSA-N
XLogP5.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.72
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_66_one(8)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(2,4-dichlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one?
The IUPAC name of 7-chloro-2-(2,4-dichlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one (CID 10502683) is 7-chloro-2-(2,4-dichlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one.
What is the SMILES notation for 7-chloro-2-(2,4-dichlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one?
The canonical SMILES for 7-chloro-2-(2,4-dichlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one is O=C1CC(c2ccc(Cl)cc2Cl)CC2=C1S(=O)(=O)c1cc(Cl)ccc1N2.
What is the InChIKey of 7-chloro-2-(2,4-dichlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one?
The InChIKey is JYSNDRNGUWYGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl3NO3S/c19-10-1-3-12(13(21)7-10)9-5-15-18(16(23)6-9)26(24,25)17-8-11(20)2-4-14(17)22-15/h1-4,7-9,22H,5-6H2.
What are the key properties of 7-chloro-2-(2,4-dichlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one?
7-chloro-2-(2,4-dichlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one has a molecular weight of 428.72 g/mol, XLogP of 5.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(2,4-dichlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one is sourced from PubChem (CID 10502683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).