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

C18H13ClFNO3S — CID 10619622

IUPAC2-(4-chlorophenyl)-7-fluoro-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one
SMILESO=C1CC(c2ccc(Cl)cc2)CC2=C1S(=O)(=O)c1cc(F)ccc1N2
InChIInChI=1S/C18H13ClFNO3S/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
InChIKeyCIKOWMHSUHQOQO-UHFFFAOYSA-N
MW377.82 g/mol
LogP4.04
Rot. Bonds1

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

2-(4-chlorophenyl)-7-fluoro-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one (PubChem CID 10619622) has the molecular formula C18H13ClFNO3S and a molecular weight of 377.82 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-fluoro-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-fluoro-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one
PubChem CID10619622
Molecular FormulaC18H13ClFNO3S
Molecular Weight377.82 g/mol
Exact Mass377.03
IUPAC Name2-(4-chlorophenyl)-7-fluoro-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one
SMILESO=C1CC(c2ccc(Cl)cc2)CC2=C1S(=O)(=O)c1cc(F)ccc1N2
InChIInChI=1S/C18H13ClFNO3S/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
InChIKeyCIKOWMHSUHQOQO-UHFFFAOYSA-N
XLogP4.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.82
LogP ≤ 54.04
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 2-(4-chlorophenyl)-7-fluoro-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one?
The IUPAC name of 2-(4-chlorophenyl)-7-fluoro-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one (CID 10619622) is 2-(4-chlorophenyl)-7-fluoro-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one.
What is the SMILES notation for 2-(4-chlorophenyl)-7-fluoro-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one?
The canonical SMILES for 2-(4-chlorophenyl)-7-fluoro-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one is O=C1CC(c2ccc(Cl)cc2)CC2=C1S(=O)(=O)c1cc(F)ccc1N2.
What is the InChIKey of 2-(4-chlorophenyl)-7-fluoro-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one?
The InChIKey is CIKOWMHSUHQOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFNO3S/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 2-(4-chlorophenyl)-7-fluoro-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one?
2-(4-chlorophenyl)-7-fluoro-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one has a molecular weight of 377.82 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-fluoro-5,5-dioxo-1,2,3,10-tetrahydrophenothiazin-4-one is sourced from PubChem (CID 10619622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).