2-phenyl-5-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-1,3,4-thiadiazole

C18H14N4O2S2 — CID 44604349

IUPAC2-phenyl-5-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-1,3,4-thiadiazole
SMILESO=S(=O)(Cc1nnc(-c2ccccc2)s1)c1[nH]ncc1-c1ccccc1
InChIInChI=1S/C18H14N4O2S2/c23-26(24,18-15(11-19-22-18)13-7-3-1-4-8-13)12-16-20-21-17(25-16)14-9-5-2-6-10-14/h1-11H,12H2,(H,19,22)
InChIKeyHQGPQWWCZJPMLB-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.57
Rot. Bonds5

About 2-phenyl-5-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-1,3,4-thiadiazole

2-phenyl-5-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-1,3,4-thiadiazole (PubChem CID 44604349) has the molecular formula C18H14N4O2S2 and a molecular weight of 382.47 g/mol. Its IUPAC name is 2-phenyl-5-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-phenyl-5-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-1,3,4-thiadiazole
PubChem CID44604349
Molecular FormulaC18H14N4O2S2
Molecular Weight382.47 g/mol
Exact Mass382.06
IUPAC Name2-phenyl-5-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-1,3,4-thiadiazole
SMILESO=S(=O)(Cc1nnc(-c2ccccc2)s1)c1[nH]ncc1-c1ccccc1
InChIInChI=1S/C18H14N4O2S2/c23-26(24,18-15(11-19-22-18)13-7-3-1-4-8-13)12-16-20-21-17(25-16)14-9-5-2-6-10-14/h1-11H,12H2,(H,19,22)
InChIKeyHQGPQWWCZJPMLB-UHFFFAOYSA-N
XLogP3.57
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-phenyl-5-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-1,3,4-thiadiazole (CID 44604349) is 2-phenyl-5-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-phenyl-5-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-phenyl-5-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-1,3,4-thiadiazole is O=S(=O)(Cc1nnc(-c2ccccc2)s1)c1[nH]ncc1-c1ccccc1.
What is the InChIKey of 2-phenyl-5-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-1,3,4-thiadiazole?
The InChIKey is HQGPQWWCZJPMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O2S2/c23-26(24,18-15(11-19-22-18)13-7-3-1-4-8-13)12-16-20-21-17(25-16)14-9-5-2-6-10-14/h1-11H,12H2,(H,19,22).
What are the key properties of 2-phenyl-5-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-1,3,4-thiadiazole?
2-phenyl-5-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-1,3,4-thiadiazole has a molecular weight of 382.47 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-5-[(4-phenyl-1H-pyrazol-5-yl)sulfonylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 44604349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).