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

C17H13ClN4OS2 — CID 1160651

IUPAC1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C17H13ClN4OS2/c1-21-10-19-20-17(21)24-9-16(23)22-12-4-2-3-5-14(12)25-15-7-6-11(18)8-13(15)22/h2-8,10H,9H2,1H3
InChIKeyVCBJGLGPTCRYOZ-UHFFFAOYSA-N
MW388.91 g/mol
LogP4.39
Rot. Bonds3

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

1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (PubChem CID 1160651) has the molecular formula C17H13ClN4OS2 and a molecular weight of 388.91 g/mol. Its IUPAC name is 1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
PubChem CID1160651
Molecular FormulaC17H13ClN4OS2
Molecular Weight388.91 g/mol
Exact Mass388.02
IUPAC Name1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
SMILESCn1cnnc1SCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21
InChIInChI=1S/C17H13ClN4OS2/c1-21-10-19-20-17(21)24-9-16(23)22-12-4-2-3-5-14(12)25-15-7-6-11(18)8-13(15)22/h2-8,10H,9H2,1H3
InChIKeyVCBJGLGPTCRYOZ-UHFFFAOYSA-N
XLogP4.39
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.91
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone with MolForge

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Related Compounds

1-(2-chlorophenothiazin-10-yl)-2-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24600584
1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 112782888
3-amino-1-(2-chlorophenothiazin-10-yl)propan-1-one;hydrochloride
CID 24747135
2-[2-(2-chlorophenothiazin-10-yl)-2-oxoethyl]sulfanyl-4,5,6-trimethylpyridine-3-carbonitrile
CID 4089022
1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-nitrophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3168167
(2Z)-2-(3-methyl-1,3-benzothiazol-2-ylidene)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-oxobutanenitrile
CID 18775966
1-phenothiazin-10-yl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 2622850
N-(4-chloro-2-hydroxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 9350372
2-(benzimidazol-1-yl)-1-(2-chlorophenothiazin-10-yl)ethanone
CID 20569753
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 2089777
1-(2-chlorophenothiazin-10-yl)-2-piperidin-1-ylethanone
CID 1114043
2-azido-1-(2-chlorophenothiazin-10-yl)ethanone
CID 86728072

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The IUPAC name of 1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone (CID 1160651) is 1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The canonical SMILES for 1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is Cn1cnnc1SCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21.
What is the InChIKey of 1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
The InChIKey is VCBJGLGPTCRYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4OS2/c1-21-10-19-20-17(21)24-9-16(23)22-12-4-2-3-5-14(12)25-15-7-6-11(18)8-13(15)22/h2-8,10H,9H2,1H3.
What are the key properties of 1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone?
1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone has a molecular weight of 388.91 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenothiazin-10-yl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethanone is sourced from PubChem (CID 1160651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).