2,5-bis(5-bromo-3-methylthiophen-2-yl)-1,3,4-thiadiazole

C12H8Br2N2S3 — CID 50742101

IUPAC2,5-bis(5-bromo-3-methylthiophen-2-yl)-1,3,4-thiadiazole
SMILESCc1cc(Br)sc1-c1nnc(-c2sc(Br)cc2C)s1
InChIInChI=1S/C12H8Br2N2S3/c1-5-3-7(13)17-9(5)11-15-16-12(19-11)10-6(2)4-8(14)18-10/h3-4H,1-2H3
InChIKeyNNNXYEDZCNGDRJ-UHFFFAOYSA-N
MW436.22 g/mol
LogP6.14
Rot. Bonds2

About 2,5-bis(5-bromo-3-methylthiophen-2-yl)-1,3,4-thiadiazole

2,5-bis(5-bromo-3-methylthiophen-2-yl)-1,3,4-thiadiazole (PubChem CID 50742101) has the molecular formula C12H8Br2N2S3 and a molecular weight of 436.22 g/mol. Its IUPAC name is 2,5-bis(5-bromo-3-methylthiophen-2-yl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2,5-bis(5-bromo-3-methylthiophen-2-yl)-1,3,4-thiadiazole
PubChem CID50742101
Molecular FormulaC12H8Br2N2S3
Molecular Weight436.22 g/mol
Exact Mass433.82
IUPAC Name2,5-bis(5-bromo-3-methylthiophen-2-yl)-1,3,4-thiadiazole
SMILESCc1cc(Br)sc1-c1nnc(-c2sc(Br)cc2C)s1
InChIInChI=1S/C12H8Br2N2S3/c1-5-3-7(13)17-9(5)11-15-16-12(19-11)10-6(2)4-8(14)18-10/h3-4H,1-2H3
InChIKeyNNNXYEDZCNGDRJ-UHFFFAOYSA-N
XLogP6.14
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.22
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(5-bromo-3-methylthiophen-2-yl)-1,3,4-thiadiazole?
The IUPAC name of 2,5-bis(5-bromo-3-methylthiophen-2-yl)-1,3,4-thiadiazole (CID 50742101) is 2,5-bis(5-bromo-3-methylthiophen-2-yl)-1,3,4-thiadiazole.
What is the SMILES notation for 2,5-bis(5-bromo-3-methylthiophen-2-yl)-1,3,4-thiadiazole?
The canonical SMILES for 2,5-bis(5-bromo-3-methylthiophen-2-yl)-1,3,4-thiadiazole is Cc1cc(Br)sc1-c1nnc(-c2sc(Br)cc2C)s1.
What is the InChIKey of 2,5-bis(5-bromo-3-methylthiophen-2-yl)-1,3,4-thiadiazole?
The InChIKey is NNNXYEDZCNGDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2N2S3/c1-5-3-7(13)17-9(5)11-15-16-12(19-11)10-6(2)4-8(14)18-10/h3-4H,1-2H3.
What are the key properties of 2,5-bis(5-bromo-3-methylthiophen-2-yl)-1,3,4-thiadiazole?
2,5-bis(5-bromo-3-methylthiophen-2-yl)-1,3,4-thiadiazole has a molecular weight of 436.22 g/mol, XLogP of 6.14, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(5-bromo-3-methylthiophen-2-yl)-1,3,4-thiadiazole is sourced from PubChem (CID 50742101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).