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

C18H15ClN4OS2 — CID 24600584

IUPAC1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCc1nc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)n[nH]1
InChIInChI=1S/C18H15ClN4OS2/c1-2-16-20-18(22-21-16)25-10-17(24)23-12-5-3-4-6-14(12)26-15-8-7-11(19)9-13(15)23/h3-9H,2,10H2,1H3,(H,20,21,22)
InChIKeyTXHVODBSWGFKKO-UHFFFAOYSA-N
MW402.93 g/mol
LogP4.94
Rot. Bonds4

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

1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 24600584) has the molecular formula C18H15ClN4OS2 and a molecular weight of 402.93 g/mol. Its IUPAC name is 1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID24600584
Molecular FormulaC18H15ClN4OS2
Molecular Weight402.93 g/mol
Exact Mass402.04
IUPAC Name1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCCc1nc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)n[nH]1
InChIInChI=1S/C18H15ClN4OS2/c1-2-16-20-18(22-21-16)25-10-17(24)23-12-5-3-4-6-14(12)26-15-8-7-11(19)9-13(15)23/h3-9H,2,10H2,1H3,(H,20,21,22)
InChIKeyTXHVODBSWGFKKO-UHFFFAOYSA-N
XLogP4.94
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.93
LogP ≤ 54.94
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-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 24600584) is 1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is CCc1nc(SCC(=O)N2c3ccccc3Sc3ccc(Cl)cc32)n[nH]1.
What is the InChIKey of 1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is TXHVODBSWGFKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4OS2/c1-2-16-20-18(22-21-16)25-10-17(24)23-12-5-3-4-6-14(12)26-15-8-7-11(19)9-13(15)23/h3-9H,2,10H2,1H3,(H,20,21,22).
What are the key properties of 1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 402.93 g/mol, XLogP of 4.94, 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-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 24600584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).