1-[4-(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-yl]ethanone

C22H15ClN2OS2 — CID 44587368

IUPAC1-[4-(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C2(S1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C22H15ClN2OS2/c1-14(26)21-24-25(16-12-10-15(23)11-13-16)22(28-21)17-6-2-4-8-19(17)27-20-9-5-3-7-18(20)22/h2-13H,1H3
InChIKeyBETDHWOLBRZMEO-UHFFFAOYSA-N
MW422.96 g/mol
LogP6.16
Rot. Bonds2

About 1-[4-(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-yl]ethanone

1-[4-(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-yl]ethanone (PubChem CID 44587368) has the molecular formula C22H15ClN2OS2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-yl]ethanone
PubChem CID44587368
Molecular FormulaC22H15ClN2OS2
Molecular Weight422.96 g/mol
Exact Mass422.03
IUPAC Name1-[4-(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-yl]ethanone
SMILESCC(=O)C1=NN(c2ccc(Cl)cc2)C2(S1)c1ccccc1Sc1ccccc12
InChIInChI=1S/C22H15ClN2OS2/c1-14(26)21-24-25(16-12-10-15(23)11-13-16)22(28-21)17-6-2-4-8-19(17)27-20-9-5-3-7-18(20)22/h2-13H,1H3
InChIKeyBETDHWOLBRZMEO-UHFFFAOYSA-N
XLogP6.16
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.96
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-yl]ethanone?
The IUPAC name of 1-[4-(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-yl]ethanone (CID 44587368) is 1-[4-(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-yl]ethanone?
The canonical SMILES for 1-[4-(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-yl]ethanone is CC(=O)C1=NN(c2ccc(Cl)cc2)C2(S1)c1ccccc1Sc1ccccc12.
What is the InChIKey of 1-[4-(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-yl]ethanone?
The InChIKey is BETDHWOLBRZMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2OS2/c1-14(26)21-24-25(16-12-10-15(23)11-13-16)22(28-21)17-6-2-4-8-19(17)27-20-9-5-3-7-18(20)22/h2-13H,1H3.
What are the key properties of 1-[4-(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-yl]ethanone?
1-[4-(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-yl]ethanone has a molecular weight of 422.96 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)spiro[1,3,4-thiadiazole-5,9'-thioxanthene]-2-yl]ethanone is sourced from PubChem (CID 44587368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).