2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone

C23H15Cl2N3O3S2 — CID 3128539

IUPAC2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H15Cl2N3O3S2/c24-14-9-10-18(15(25)11-14)30-12-21-26-27-23(31-21)32-13-22(29)28-16-5-1-3-7-19(16)33-20-8-4-2-6-17(20)28/h1-11H,12-13H2
InChIKeyVALGVLZSLBZQSV-UHFFFAOYSA-N
MW516.43 g/mol
LogP6.88
Rot. Bonds6

About 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone

2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone (PubChem CID 3128539) has the molecular formula C23H15Cl2N3O3S2 and a molecular weight of 516.43 g/mol. Its IUPAC name is 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone.

Molecular Properties

Compound Name2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
PubChem CID3128539
Molecular FormulaC23H15Cl2N3O3S2
Molecular Weight516.43 g/mol
Exact Mass514.99
IUPAC Name2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
SMILESO=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C23H15Cl2N3O3S2/c24-14-9-10-18(15(25)11-14)30-12-21-26-27-23(31-21)32-13-22(29)28-16-5-1-3-7-19(16)33-20-8-4-2-6-17(20)28/h1-11H,12-13H2
InChIKeyVALGVLZSLBZQSV-UHFFFAOYSA-N
XLogP6.88
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone with MolForge

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Related Compounds

2-[(2-chlorophenyl)methylsulfanyl]-5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazole
CID 2288974
1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 112782888
(2R)-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 9484411
1-(2-chlorophenothiazin-10-yl)-2-[[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 3186455
2-[[5-[(4-chloro-2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 92645254
2-[[5-[(2-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenylethanone
CID 2482597
N-[(Z)-(3,5-ditert-butyl-4-hydroxyphenyl)methylideneamino]-2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 137162288
N'-[4-(2,4-dichlorophenoxy)butanoyl]phenothiazine-10-carbohydrazide
CID 4928309
N-(2,5-dichlorophenyl)-2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 19060483
2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 1074038
2-[[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone
CID 3341633
2-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]phenol
CID 712393

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The IUPAC name of 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone (CID 3128539) is 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone.
What is the SMILES notation for 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The canonical SMILES for 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone is O=C(CSc1nnc(COc2ccc(Cl)cc2Cl)o1)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
The InChIKey is VALGVLZSLBZQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3O3S2/c24-14-9-10-18(15(25)11-14)30-12-21-26-27-23(31-21)32-13-22(29)28-16-5-1-3-7-19(16)33-20-8-4-2-6-17(20)28/h1-11H,12-13H2.
What are the key properties of 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone?
2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone has a molecular weight of 516.43 g/mol, XLogP of 6.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-1-phenothiazin-10-ylethanone is sourced from PubChem (CID 3128539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).