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

C21H19ClN4OS2 — CID 24602368

IUPAC1-(2-chlorophenothiazin-10-yl)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(C2CCCC2)n1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C21H19ClN4OS2/c22-14-9-10-18-16(11-14)26(15-7-3-4-8-17(15)29-18)19(27)12-28-21-23-20(24-25-21)13-5-1-2-6-13/h3-4,7-11,13H,1-2,5-6,12H2,(H,23,24,25)
InChIKeyXRFMGDJIGSCMHY-UHFFFAOYSA-N
MW443.00 g/mol
LogP6.04
Rot. Bonds4

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

1-(2-chlorophenothiazin-10-yl)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 24602368) has the molecular formula C21H19ClN4OS2 and a molecular weight of 443.00 g/mol. Its IUPAC name is 1-(2-chlorophenothiazin-10-yl)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-chlorophenothiazin-10-yl)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID24602368
Molecular FormulaC21H19ClN4OS2
Molecular Weight443.00 g/mol
Exact Mass442.07
IUPAC Name1-(2-chlorophenothiazin-10-yl)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESO=C(CSc1n[nH]c(C2CCCC2)n1)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C21H19ClN4OS2/c22-14-9-10-18-16(11-14)26(15-7-3-4-8-17(15)29-18)19(27)12-28-21-23-20(24-25-21)13-5-1-2-6-13/h3-4,7-11,13H,1-2,5-6,12H2,(H,23,24,25)
InChIKeyXRFMGDJIGSCMHY-UHFFFAOYSA-N
XLogP6.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.00
LogP ≤ 56.04
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-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 24602368) is 1-(2-chlorophenothiazin-10-yl)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2-chlorophenothiazin-10-yl)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2-chlorophenothiazin-10-yl)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is O=C(CSc1n[nH]c(C2CCCC2)n1)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 1-(2-chlorophenothiazin-10-yl)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is XRFMGDJIGSCMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS2/c22-14-9-10-18-16(11-14)26(15-7-3-4-8-17(15)29-18)19(27)12-28-21-23-20(24-25-21)13-5-1-2-6-13/h3-4,7-11,13H,1-2,5-6,12H2,(H,23,24,25).
What are the key properties of 1-(2-chlorophenothiazin-10-yl)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2-chlorophenothiazin-10-yl)-2-[(5-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 443.00 g/mol, XLogP of 6.04, 4 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-cyclopentyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 24602368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).