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

C16H13ClN2O2S2 — CID 42630851

IUPAC2-[(4-chlorophenyl)methylsulfonylmethyl]-5-phenyl-1,3,4-thiadiazole
SMILESO=S(=O)(Cc1ccc(Cl)cc1)Cc1nnc(-c2ccccc2)s1
InChIInChI=1S/C16H13ClN2O2S2/c17-14-8-6-12(7-9-14)10-23(20,21)11-15-18-19-16(22-15)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyUNKOARXSEUQIGT-UHFFFAOYSA-N
MW364.88 g/mol
LogP3.97
Rot. Bonds5

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

2-[(4-chlorophenyl)methylsulfonylmethyl]-5-phenyl-1,3,4-thiadiazole (PubChem CID 42630851) has the molecular formula C16H13ClN2O2S2 and a molecular weight of 364.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-phenyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylsulfonylmethyl]-5-phenyl-1,3,4-thiadiazole
PubChem CID42630851
Molecular FormulaC16H13ClN2O2S2
Molecular Weight364.88 g/mol
Exact Mass364.01
IUPAC Name2-[(4-chlorophenyl)methylsulfonylmethyl]-5-phenyl-1,3,4-thiadiazole
SMILESO=S(=O)(Cc1ccc(Cl)cc1)Cc1nnc(-c2ccccc2)s1
InChIInChI=1S/C16H13ClN2O2S2/c17-14-8-6-12(7-9-14)10-23(20,21)11-15-18-19-16(22-15)13-4-2-1-3-5-13/h1-9H,10-11H2
InChIKeyUNKOARXSEUQIGT-UHFFFAOYSA-N
XLogP3.97
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.88
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-phenyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-phenyl-1,3,4-thiadiazole (CID 42630851) is 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-phenyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-phenyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-phenyl-1,3,4-thiadiazole is O=S(=O)(Cc1ccc(Cl)cc1)Cc1nnc(-c2ccccc2)s1.
What is the InChIKey of 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-phenyl-1,3,4-thiadiazole?
The InChIKey is UNKOARXSEUQIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S2/c17-14-8-6-12(7-9-14)10-23(20,21)11-15-18-19-16(22-15)13-4-2-1-3-5-13/h1-9H,10-11H2.
What are the key properties of 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-phenyl-1,3,4-thiadiazole?
2-[(4-chlorophenyl)methylsulfonylmethyl]-5-phenyl-1,3,4-thiadiazole has a molecular weight of 364.88 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylsulfonylmethyl]-5-phenyl-1,3,4-thiadiazole is sourced from PubChem (CID 42630851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).