2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,3,4-thiadiazole

C11H8BrF3N2O3S2 — CID 148691018

IUPAC2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCOc1ccc(Br)cc1S(=O)(=O)Cc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H8BrF3N2O3S2/c1-20-7-3-2-6(12)4-8(7)22(18,19)5-9-16-17-10(21-9)11(13,14)15/h2-4H,5H2,1H3
InChIKeyNTMAKYFMRQWADP-UHFFFAOYSA-N
MW417.23 g/mol
LogP3.30
Rot. Bonds4

About 2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,3,4-thiadiazole

2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,3,4-thiadiazole (PubChem CID 148691018) has the molecular formula C11H8BrF3N2O3S2 and a molecular weight of 417.23 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,3,4-thiadiazole
PubChem CID148691018
Molecular FormulaC11H8BrF3N2O3S2
Molecular Weight417.23 g/mol
Exact Mass415.91
IUPAC Name2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,3,4-thiadiazole
SMILESCOc1ccc(Br)cc1S(=O)(=O)Cc1nnc(C(F)(F)F)s1
InChIInChI=1S/C11H8BrF3N2O3S2/c1-20-7-3-2-6(12)4-8(7)22(18,19)5-9-16-17-10(21-9)11(13,14)15/h2-4H,5H2,1H3
InChIKeyNTMAKYFMRQWADP-UHFFFAOYSA-N
XLogP3.30
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.23
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,3,4-thiadiazole (CID 148691018) is 2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,3,4-thiadiazole is COc1ccc(Br)cc1S(=O)(=O)Cc1nnc(C(F)(F)F)s1.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
The InChIKey is NTMAKYFMRQWADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF3N2O3S2/c1-20-7-3-2-6(12)4-8(7)22(18,19)5-9-16-17-10(21-9)11(13,14)15/h2-4H,5H2,1H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,3,4-thiadiazole?
2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,3,4-thiadiazole has a molecular weight of 417.23 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-(trifluoromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 148691018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).