1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

C16H14BrN3OS3 — CID 2410608

IUPAC1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cccc(C)c1Nc1nnc(SCC(=O)c2ccc(Br)s2)s1
InChIInChI=1S/C16H14BrN3OS3/c1-9-4-3-5-10(2)14(9)18-15-19-20-16(24-15)22-8-11(21)12-6-7-13(17)23-12/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyLIUGTYRLGGLNLO-UHFFFAOYSA-N
MW440.41 g/mol
LogP5.70
Rot. Bonds6

About 1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone

1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (PubChem CID 2410608) has the molecular formula C16H14BrN3OS3 and a molecular weight of 440.41 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
PubChem CID2410608
Molecular FormulaC16H14BrN3OS3
Molecular Weight440.41 g/mol
Exact Mass438.95
IUPAC Name1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
SMILESCc1cccc(C)c1Nc1nnc(SCC(=O)c2ccc(Br)s2)s1
InChIInChI=1S/C16H14BrN3OS3/c1-9-4-3-5-10(2)14(9)18-15-19-20-16(24-15)22-8-11(21)12-6-7-13(17)23-12/h3-7H,8H2,1-2H3,(H,18,19)
InChIKeyLIUGTYRLGGLNLO-UHFFFAOYSA-N
XLogP5.70
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.41
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone with MolForge

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Related Compounds

2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 2385843
N-[2-[5-[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide
CID 24527779
2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methylpropyl)acetamide
CID 2107085
1-(4-bromophenyl)-4-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]butan-1-one
CID 2399067
N-[(4-chlorophenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 4030588
[2-(4-butan-2-ylphenyl)-2-oxoethyl] 2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 4851609
2-[(5-acetamido-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 2175403
N-[2-[5-[2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]thiophen-2-yl]ethyl]acetamide
CID 27349461
2-[[5-(3-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 39599961
N-[(3,4-dimethoxyphenyl)methyl]-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2482860
N-(2,6-dimethylphenyl)-2-[[5-(4-ethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 7891285
1-(5-ethylthiophen-2-yl)-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8509121

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone (CID 2410608) is 1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is Cc1cccc(C)c1Nc1nnc(SCC(=O)c2ccc(Br)s2)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
The InChIKey is LIUGTYRLGGLNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3OS3/c1-9-4-3-5-10(2)14(9)18-15-19-20-16(24-15)22-8-11(21)12-6-7-13(17)23-12/h3-7H,8H2,1-2H3,(H,18,19).
What are the key properties of 1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone?
1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone has a molecular weight of 440.41 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-[[5-(2,6-dimethylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone is sourced from PubChem (CID 2410608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).