4-[10-ethyl-7-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenothiazine-5,10-diium-3-yl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one

C22H15F6NO4S+2 — CID 139136033

IUPAC4-[10-ethyl-7-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenothiazine-5,10-diium-3-yl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESCC[n+]1c2ccc(C(O)=CC(=O)C(F)(F)F)cc2[s+]c2cc(C(O)=CC(=O)C(F)(F)F)ccc21
InChIInChI=1S/C22H13F6NO4S/c1-2-29-13-5-3-11(15(30)9-19(32)21(23,24)25)7-17(13)34-18-8-12(4-6-14(18)29)16(31)10-20(33)22(26,27)28/h3-10H,2H2,1H3/p+2
InChIKeyFSQSHPYEBNJQTH-UHFFFAOYSA-P
MW503.42 g/mol
LogP5.70
Rot. Bonds5

About 4-[10-ethyl-7-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenothiazine-5,10-diium-3-yl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one

4-[10-ethyl-7-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenothiazine-5,10-diium-3-yl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (PubChem CID 139136033) has the molecular formula C22H15F6NO4S+2 and a molecular weight of 503.42 g/mol. Its IUPAC name is 4-[10-ethyl-7-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenothiazine-5,10-diium-3-yl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.

Molecular Properties

Compound Name4-[10-ethyl-7-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenothiazine-5,10-diium-3-yl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
PubChem CID139136033
Molecular FormulaC22H15F6NO4S+2
Molecular Weight503.42 g/mol
Exact Mass503.06
IUPAC Name4-[10-ethyl-7-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenothiazine-5,10-diium-3-yl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one
SMILESCC[n+]1c2ccc(C(O)=CC(=O)C(F)(F)F)cc2[s+]c2cc(C(O)=CC(=O)C(F)(F)F)ccc21
InChIInChI=1S/C22H13F6NO4S/c1-2-29-13-5-3-11(15(30)9-19(32)21(23,24)25)7-17(13)34-18-8-12(4-6-14(18)29)16(31)10-20(33)22(26,27)28/h3-10H,2H2,1H3/p+2
InChIKeyFSQSHPYEBNJQTH-UHFFFAOYSA-P
XLogP5.70
TPSA78.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.42
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[10-ethyl-7-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenothiazine-5,10-diium-3-yl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The IUPAC name of 4-[10-ethyl-7-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenothiazine-5,10-diium-3-yl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one (CID 139136033) is 4-[10-ethyl-7-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenothiazine-5,10-diium-3-yl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one.
What is the SMILES notation for 4-[10-ethyl-7-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenothiazine-5,10-diium-3-yl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The canonical SMILES for 4-[10-ethyl-7-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenothiazine-5,10-diium-3-yl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is CC[n+]1c2ccc(C(O)=CC(=O)C(F)(F)F)cc2[s+]c2cc(C(O)=CC(=O)C(F)(F)F)ccc21.
What is the InChIKey of 4-[10-ethyl-7-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenothiazine-5,10-diium-3-yl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
The InChIKey is FSQSHPYEBNJQTH-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H13F6NO4S/c1-2-29-13-5-3-11(15(30)9-19(32)21(23,24)25)7-17(13)34-18-8-12(4-6-14(18)29)16(31)10-20(33)22(26,27)28/h3-10H,2H2,1H3/p+2.
What are the key properties of 4-[10-ethyl-7-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenothiazine-5,10-diium-3-yl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one?
4-[10-ethyl-7-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenothiazine-5,10-diium-3-yl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one has a molecular weight of 503.42 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10-ethyl-7-(4,4,4-trifluoro-1-hydroxy-3-oxobut-1-enyl)phenothiazine-5,10-diium-3-yl]-1,1,1-trifluoro-4-hydroxybut-3-en-2-one is sourced from PubChem (CID 139136033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).