2-(1-methylimidazol-2-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

C19H14F3N3OS2 — CID 1116811

IUPAC2-(1-methylimidazol-2-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESCn1ccnc1SCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H14F3N3OS2/c1-24-9-8-23-18(24)27-11-17(26)25-13-4-2-3-5-15(13)28-16-7-6-12(10-14(16)25)19(20,21)22/h2-10H,11H2,1H3
InChIKeyVESMGYBNDMVCEJ-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.36
Rot. Bonds3

About 2-(1-methylimidazol-2-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone

2-(1-methylimidazol-2-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (PubChem CID 1116811) has the molecular formula C19H14F3N3OS2 and a molecular weight of 421.47 g/mol. Its IUPAC name is 2-(1-methylimidazol-2-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.

Molecular Properties

Compound Name2-(1-methylimidazol-2-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
PubChem CID1116811
Molecular FormulaC19H14F3N3OS2
Molecular Weight421.47 g/mol
Exact Mass421.05
IUPAC Name2-(1-methylimidazol-2-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone
SMILESCn1ccnc1SCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C19H14F3N3OS2/c1-24-9-8-23-18(24)27-11-17(26)25-13-4-2-3-5-15(13)28-16-7-6-12(10-14(16)25)19(20,21)22/h2-10H,11H2,1H3
InChIKeyVESMGYBNDMVCEJ-UHFFFAOYSA-N
XLogP5.36
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The IUPAC name of 2-(1-methylimidazol-2-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone (CID 1116811) is 2-(1-methylimidazol-2-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone.
What is the SMILES notation for 2-(1-methylimidazol-2-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The canonical SMILES for 2-(1-methylimidazol-2-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is Cn1ccnc1SCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 2-(1-methylimidazol-2-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
The InChIKey is VESMGYBNDMVCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F3N3OS2/c1-24-9-8-23-18(24)27-11-17(26)25-13-4-2-3-5-15(13)28-16-7-6-12(10-14(16)25)19(20,21)22/h2-10H,11H2,1H3.
What are the key properties of 2-(1-methylimidazol-2-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone?
2-(1-methylimidazol-2-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone has a molecular weight of 421.47 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-2-yl)sulfanyl-1-[2-(trifluoromethyl)phenothiazin-10-yl]ethanone is sourced from PubChem (CID 1116811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).