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

C11H11BrN2O3S2 — CID 161329777

IUPAC2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-methyl-1,3,4-thiadiazole
SMILESCOc1ccc(Br)cc1S(=O)(=O)Cc1nnc(C)s1
InChIInChI=1S/C11H11BrN2O3S2/c1-7-13-14-11(18-7)6-19(15,16)10-5-8(12)3-4-9(10)17-2/h3-5H,6H2,1-2H3
InChIKeyVLGNIARMCPWYEG-UHFFFAOYSA-N
MW363.26 g/mol
LogP2.59
Rot. Bonds4

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

2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 161329777) has the molecular formula C11H11BrN2O3S2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-methyl-1,3,4-thiadiazole
PubChem CID161329777
Molecular FormulaC11H11BrN2O3S2
Molecular Weight363.26 g/mol
Exact Mass361.94
IUPAC Name2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-methyl-1,3,4-thiadiazole
SMILESCOc1ccc(Br)cc1S(=O)(=O)Cc1nnc(C)s1
InChIInChI=1S/C11H11BrN2O3S2/c1-7-13-14-11(18-7)6-19(15,16)10-5-8(12)3-4-9(10)17-2/h3-5H,6H2,1-2H3
InChIKeyVLGNIARMCPWYEG-UHFFFAOYSA-N
XLogP2.59
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 52.59
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-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-methyl-1,3,4-thiadiazole (CID 161329777) is 2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-methyl-1,3,4-thiadiazole is COc1ccc(Br)cc1S(=O)(=O)Cc1nnc(C)s1.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is VLGNIARMCPWYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O3S2/c1-7-13-14-11(18-7)6-19(15,16)10-5-8(12)3-4-9(10)17-2/h3-5H,6H2,1-2H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-methyl-1,3,4-thiadiazole?
2-[(5-bromo-2-methoxyphenyl)sulfonylmethyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 363.26 g/mol, XLogP of 2.59, 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-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 161329777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).