2-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole

C16H12Cl2N2O2S2 — CID 42630852

IUPAC2-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole
SMILESO=S(=O)(Cc1ccc(Cl)cc1)Cc1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C16H12Cl2N2O2S2/c17-12-7-5-11(6-8-12)9-24(21,22)10-15-19-20-16(23-15)13-3-1-2-4-14(13)18/h1-8H,9-10H2
InChIKeyHYGOLWSIHHBWPI-UHFFFAOYSA-N
MW399.32 g/mol
LogP4.63
Rot. Bonds5

About 2-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole

2-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole (PubChem CID 42630852) has the molecular formula C16H12Cl2N2O2S2 and a molecular weight of 399.32 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole
PubChem CID42630852
Molecular FormulaC16H12Cl2N2O2S2
Molecular Weight399.32 g/mol
Exact Mass397.97
IUPAC Name2-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole
SMILESO=S(=O)(Cc1ccc(Cl)cc1)Cc1nnc(-c2ccccc2Cl)s1
InChIInChI=1S/C16H12Cl2N2O2S2/c17-12-7-5-11(6-8-12)9-24(21,22)10-15-19-20-16(23-15)13-3-1-2-4-14(13)18/h1-8H,9-10H2
InChIKeyHYGOLWSIHHBWPI-UHFFFAOYSA-N
XLogP4.63
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole (CID 42630852) is 2-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole is O=S(=O)(Cc1ccc(Cl)cc1)Cc1nnc(-c2ccccc2Cl)s1.
What is the InChIKey of 2-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole?
The InChIKey is HYGOLWSIHHBWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O2S2/c17-12-7-5-11(6-8-12)9-24(21,22)10-15-19-20-16(23-15)13-3-1-2-4-14(13)18/h1-8H,9-10H2.
What are the key properties of 2-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole?
2-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole has a molecular weight of 399.32 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-5-[(4-chlorophenyl)methylsulfonylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 42630852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).