1-(2-chlorophenothiazin-10-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

C24H16ClFN4OS2 — CID 16620234

IUPAC1-(2-chlorophenothiazin-10-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C24H16ClFN4OS2/c25-16-8-11-21-19(13-16)30(18-3-1-2-4-20(18)33-21)23(31)14-32-24-27-22(28-29-24)12-7-15-5-9-17(26)10-6-15/h1-13H,14H2,(H,27,28,29)/b12-7+
InChIKeyVRUGEDJJBXAHLN-KPKJPENVSA-N
MW495.00 g/mol
LogP6.69
Rot. Bonds5

About 1-(2-chlorophenothiazin-10-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone

1-(2-chlorophenothiazin-10-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (PubChem CID 16620234) has the molecular formula C24H16ClFN4OS2 and a molecular weight of 495.00 g/mol. Its IUPAC name is 1-(2-chlorophenothiazin-10-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-chlorophenothiazin-10-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
PubChem CID16620234
Molecular FormulaC24H16ClFN4OS2
Molecular Weight495.00 g/mol
Exact Mass494.04
IUPAC Name1-(2-chlorophenothiazin-10-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C24H16ClFN4OS2/c25-16-8-11-21-19(13-16)30(18-3-1-2-4-20(18)33-21)23(31)14-32-24-27-22(28-29-24)12-7-15-5-9-17(26)10-6-15/h1-13H,14H2,(H,27,28,29)/b12-7+
InChIKeyVRUGEDJJBXAHLN-KPKJPENVSA-N
XLogP6.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.00
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone (CID 16620234) is 1-(2-chlorophenothiazin-10-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(2-chlorophenothiazin-10-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(2-chlorophenothiazin-10-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is O=C(CSc1n[nH]c(/C=C/c2ccc(F)cc2)n1)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 1-(2-chlorophenothiazin-10-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
The InChIKey is VRUGEDJJBXAHLN-KPKJPENVSA-N. The full InChI is InChI=1S/C24H16ClFN4OS2/c25-16-8-11-21-19(13-16)30(18-3-1-2-4-20(18)33-21)23(31)14-32-24-27-22(28-29-24)12-7-15-5-9-17(26)10-6-15/h1-13H,14H2,(H,27,28,29)/b12-7+.
What are the key properties of 1-(2-chlorophenothiazin-10-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone?
1-(2-chlorophenothiazin-10-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone has a molecular weight of 495.00 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenothiazin-10-yl)-2-[[5-[(E)-2-(4-fluorophenyl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone is sourced from PubChem (CID 16620234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).