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

C18H13ClFNOS — CID 10759976

IUPAC2-(4-chlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one
SMILESO=C1CC(c2ccc(Cl)cc2)CC2=C1Sc1cc(F)ccc1N2
InChIInChI=1S/C18H13ClFNOS/c19-12-3-1-10(2-4-12)11-7-15-18(16(22)8-11)23-17-9-13(20)5-6-14(17)21-15/h1-6,9,11,21H,7-8H2
InChIKeyMRINVDBVTALAEE-UHFFFAOYSA-N
MW345.83 g/mol
LogP5.36
Rot. Bonds1

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

2-(4-chlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one (PubChem CID 10759976) has the molecular formula C18H13ClFNOS and a molecular weight of 345.83 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one
PubChem CID10759976
Molecular FormulaC18H13ClFNOS
Molecular Weight345.83 g/mol
Exact Mass345.04
IUPAC Name2-(4-chlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one
SMILESO=C1CC(c2ccc(Cl)cc2)CC2=C1Sc1cc(F)ccc1N2
InChIInChI=1S/C18H13ClFNOS/c19-12-3-1-10(2-4-12)11-7-15-18(16(22)8-11)23-17-9-13(20)5-6-14(17)21-15/h1-6,9,11,21H,7-8H2
InChIKeyMRINVDBVTALAEE-UHFFFAOYSA-N
XLogP5.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.83
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-chlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one (CID 10759976) is 2-(4-chlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one is O=C1CC(c2ccc(Cl)cc2)CC2=C1Sc1cc(F)ccc1N2.
What is the InChIKey of 2-(4-chlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one?
The InChIKey is MRINVDBVTALAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNOS/c19-12-3-1-10(2-4-12)11-7-15-18(16(22)8-11)23-17-9-13(20)5-6-14(17)21-15/h1-6,9,11,21H,7-8H2.
What are the key properties of 2-(4-chlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one?
2-(4-chlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one has a molecular weight of 345.83 g/mol, XLogP of 5.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-fluoro-1,2,3,10-tetrahydrophenothiazin-4-one is sourced from PubChem (CID 10759976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).