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

C18H13Cl2NO3S — CID 10620622

IUPAC7-chloro-2-(4-chlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one
SMILESO=C1CC(c2ccc(Cl)cc2)CC2=C1S(=O)(=O)c1cc(Cl)ccc1N2
InChIInChI=1S/C18H13Cl2NO3S/c19-12-3-1-10(2-4-12)11-7-15-18(16(22)8-11)25(23,24)17-9-13(20)5-6-14(17)21-15/h1-6,9,11,21H,7-8H2
InChIKeyKQIPVBPDGWLHTB-UHFFFAOYSA-N
MW394.28 g/mol
LogP4.55
Rot. Bonds1

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

7-chloro-2-(4-chlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one (PubChem CID 10620622) has the molecular formula C18H13Cl2NO3S and a molecular weight of 394.28 g/mol. Its IUPAC name is 7-chloro-2-(4-chlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one.

Molecular Properties

Compound Name7-chloro-2-(4-chlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one
PubChem CID10620622
Molecular FormulaC18H13Cl2NO3S
Molecular Weight394.28 g/mol
Exact Mass393.00
IUPAC Name7-chloro-2-(4-chlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one
SMILESO=C1CC(c2ccc(Cl)cc2)CC2=C1S(=O)(=O)c1cc(Cl)ccc1N2
InChIInChI=1S/C18H13Cl2NO3S/c19-12-3-1-10(2-4-12)11-7-15-18(16(22)8-11)25(23,24)17-9-13(20)5-6-14(17)21-15/h1-6,9,11,21H,7-8H2
InChIKeyKQIPVBPDGWLHTB-UHFFFAOYSA-N
XLogP4.55
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.28
LogP ≤ 54.55
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-(4-chlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one?
The IUPAC name of 7-chloro-2-(4-chlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one (CID 10620622) is 7-chloro-2-(4-chlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one.
What is the SMILES notation for 7-chloro-2-(4-chlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one?
The canonical SMILES for 7-chloro-2-(4-chlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one is O=C1CC(c2ccc(Cl)cc2)CC2=C1S(=O)(=O)c1cc(Cl)ccc1N2.
What is the InChIKey of 7-chloro-2-(4-chlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one?
The InChIKey is KQIPVBPDGWLHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2NO3S/c19-12-3-1-10(2-4-12)11-7-15-18(16(22)8-11)25(23,24)17-9-13(20)5-6-14(17)21-15/h1-6,9,11,21H,7-8H2.
What are the key properties of 7-chloro-2-(4-chlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one?
7-chloro-2-(4-chlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one has a molecular weight of 394.28 g/mol, XLogP of 4.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(4-chlorophenyl)-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one is sourced from PubChem (CID 10620622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).