1,9-dichloro-7-(dimethylamino)phenothiazin-3-one

C14H10Cl2N2OS — CID 66548312

IUPAC1,9-dichloro-7-(dimethylamino)phenothiazin-3-one
SMILESCN(C)c1cc(Cl)c2nc3c(Cl)cc(=O)cc-3sc2c1
InChIInChI=1S/C14H10Cl2N2OS/c1-18(2)7-3-9(15)13-11(4-7)20-12-6-8(19)5-10(16)14(12)17-13/h3-6H,1-2H3
InChIKeyYKYHFUQUYGURBE-UHFFFAOYSA-N
MW325.22 g/mol
LogP4.13
Rot. Bonds1

About 1,9-dichloro-7-(dimethylamino)phenothiazin-3-one

1,9-dichloro-7-(dimethylamino)phenothiazin-3-one (PubChem CID 66548312) has the molecular formula C14H10Cl2N2OS and a molecular weight of 325.22 g/mol. Its IUPAC name is 1,9-dichloro-7-(dimethylamino)phenothiazin-3-one.

Molecular Properties

Compound Name1,9-dichloro-7-(dimethylamino)phenothiazin-3-one
PubChem CID66548312
Molecular FormulaC14H10Cl2N2OS
Molecular Weight325.22 g/mol
Exact Mass323.99
IUPAC Name1,9-dichloro-7-(dimethylamino)phenothiazin-3-one
SMILESCN(C)c1cc(Cl)c2nc3c(Cl)cc(=O)cc-3sc2c1
InChIInChI=1S/C14H10Cl2N2OS/c1-18(2)7-3-9(15)13-11(4-7)20-12-6-8(19)5-10(16)14(12)17-13/h3-6H,1-2H3
InChIKeyYKYHFUQUYGURBE-UHFFFAOYSA-N
XLogP4.13
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.22
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,9-dichloro-7-(dimethylamino)phenothiazin-3-one?
The IUPAC name of 1,9-dichloro-7-(dimethylamino)phenothiazin-3-one (CID 66548312) is 1,9-dichloro-7-(dimethylamino)phenothiazin-3-one.
What is the SMILES notation for 1,9-dichloro-7-(dimethylamino)phenothiazin-3-one?
The canonical SMILES for 1,9-dichloro-7-(dimethylamino)phenothiazin-3-one is CN(C)c1cc(Cl)c2nc3c(Cl)cc(=O)cc-3sc2c1.
What is the InChIKey of 1,9-dichloro-7-(dimethylamino)phenothiazin-3-one?
The InChIKey is YKYHFUQUYGURBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl2N2OS/c1-18(2)7-3-9(15)13-11(4-7)20-12-6-8(19)5-10(16)14(12)17-13/h3-6H,1-2H3.
What are the key properties of 1,9-dichloro-7-(dimethylamino)phenothiazin-3-one?
1,9-dichloro-7-(dimethylamino)phenothiazin-3-one has a molecular weight of 325.22 g/mol, XLogP of 4.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dichloro-7-(dimethylamino)phenothiazin-3-one is sourced from PubChem (CID 66548312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).