2-(3,4-dimethoxyphenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one

C20H18FNO3S — CID 10523254

IUPAC2-(3,4-dimethoxyphenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccc(F)cc2S3)cc1OC
InChIInChI=1S/C20H18FNO3S/c1-24-17-6-3-11(9-18(17)25-2)12-7-15-20(16(23)8-12)26-19-10-13(21)4-5-14(19)22-15/h3-6,9-10,12,22H,7-8H2,1-2H3
InChIKeyLSDDZUSOXYTQDP-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.72
Rot. Bonds3

About 2-(3,4-dimethoxyphenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one

2-(3,4-dimethoxyphenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one (PubChem CID 10523254) has the molecular formula C20H18FNO3S and a molecular weight of 371.43 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one
PubChem CID10523254
Molecular FormulaC20H18FNO3S
Molecular Weight371.43 g/mol
Exact Mass371.10
IUPAC Name2-(3,4-dimethoxyphenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one
SMILESCOc1ccc(C2CC(=O)C3=C(C2)Nc2ccc(F)cc2S3)cc1OC
InChIInChI=1S/C20H18FNO3S/c1-24-17-6-3-11(9-18(17)25-2)12-7-15-20(16(23)8-12)26-19-10-13(21)4-5-14(19)22-15/h3-6,9-10,12,22H,7-8H2,1-2H3
InChIKeyLSDDZUSOXYTQDP-UHFFFAOYSA-N
XLogP4.72
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-(3,4-dimethoxyphenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one (CID 10523254) is 2-(3,4-dimethoxyphenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one is COc1ccc(C2CC(=O)C3=C(C2)Nc2ccc(F)cc2S3)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one?
The InChIKey is LSDDZUSOXYTQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO3S/c1-24-17-6-3-11(9-18(17)25-2)12-7-15-20(16(23)8-12)26-19-10-13(21)4-5-14(19)22-15/h3-6,9-10,12,22H,7-8H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one?
2-(3,4-dimethoxyphenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one has a molecular weight of 371.43 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one is sourced from PubChem (CID 10523254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).