1-(4-chlorophenyl)-2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C18H12Cl2N2O2S3 — CID 4252046

IUPAC1-(4-chlorophenyl)-2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(SCC(=O)c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2N2O2S3/c19-13-5-1-11(2-6-13)15(23)9-25-17-21-22-18(27-17)26-10-16(24)12-3-7-14(20)8-4-12/h1-8H,9-10H2
InChIKeyMLVMFCBREDBJJI-UHFFFAOYSA-N
MW455.41 g/mol
LogP5.79
Rot. Bonds8

About 1-(4-chlorophenyl)-2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(4-chlorophenyl)-2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 4252046) has the molecular formula C18H12Cl2N2O2S3 and a molecular weight of 455.41 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID4252046
Molecular FormulaC18H12Cl2N2O2S3
Molecular Weight455.41 g/mol
Exact Mass453.94
IUPAC Name1-(4-chlorophenyl)-2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESO=C(CSc1nnc(SCC(=O)c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1
InChIInChI=1S/C18H12Cl2N2O2S3/c19-13-5-1-11(2-6-13)15(23)9-25-17-21-22-18(27-17)26-10-16(24)12-3-7-14(20)8-4-12/h1-8H,9-10H2
InChIKeyMLVMFCBREDBJJI-UHFFFAOYSA-N
XLogP5.79
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.41
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(4-chlorophenyl)-2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 4252046) is 1-(4-chlorophenyl)-2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(4-chlorophenyl)-2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(4-chlorophenyl)-2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is O=C(CSc1nnc(SCC(=O)c2ccc(Cl)cc2)s1)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is MLVMFCBREDBJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N2O2S3/c19-13-5-1-11(2-6-13)15(23)9-25-17-21-22-18(27-17)26-10-16(24)12-3-7-14(20)8-4-12/h1-8H,9-10H2.
What are the key properties of 1-(4-chlorophenyl)-2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(4-chlorophenyl)-2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 455.41 g/mol, XLogP of 5.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 4252046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).