5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

C17H14BrN3O2S2 — CID 36584053

IUPAC5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CSc3ccccc3Br)s2)cc1
InChIInChI=1S/C17H14BrN3O2S2/c1-23-12-8-6-11(7-9-12)19-16(22)17-21-20-15(25-17)10-24-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H,19,22)
InChIKeyVFRGMXBPKBQVLK-UHFFFAOYSA-N
MW436.36 g/mol
LogP4.85
Rot. Bonds6

About 5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide

5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (PubChem CID 36584053) has the molecular formula C17H14BrN3O2S2 and a molecular weight of 436.36 g/mol. Its IUPAC name is 5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
PubChem CID36584053
Molecular FormulaC17H14BrN3O2S2
Molecular Weight436.36 g/mol
Exact Mass434.97
IUPAC Name5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CSc3ccccc3Br)s2)cc1
InChIInChI=1S/C17H14BrN3O2S2/c1-23-12-8-6-11(7-9-12)19-16(22)17-21-20-15(25-17)10-24-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H,19,22)
InChIKeyVFRGMXBPKBQVLK-UHFFFAOYSA-N
XLogP4.85
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2-fluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 52563359
5-[(2,4-difluorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36583151
5-[(2,5-dichlorophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 36577501
N-(4-methoxyphenyl)-5-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 36576392
N-(4-methoxyphenyl)-5-[(4-methylquinolin-2-yl)sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 36572520
N-(4-methoxyphenyl)-5-[[2-oxo-2-(1-phenylethylamino)ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319393
N-(4-methoxyphenyl)-5-[[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867948
5-[[2-(azepan-1-yl)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319383
N-(4-methoxyphenyl)-5-[3-[(2-methoxyphenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354581
N-(4-methoxyphenyl)-5-[[2-(3-methylbutylamino)-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319396
5-[[2-(cyclohexylamino)-2-oxoethyl]sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319415
5-N-[(2-chlorophenyl)methyl]-2-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2,5-dicarboxamide
CID 46353628

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide (CID 36584053) is 5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CSc3ccccc3Br)s2)cc1.
What is the InChIKey of 5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is VFRGMXBPKBQVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2S2/c1-23-12-8-6-11(7-9-12)19-16(22)17-21-20-15(25-17)10-24-14-5-3-2-4-13(14)18/h2-9H,10H2,1H3,(H,19,22).
What are the key properties of 5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide?
5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 436.36 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromophenyl)sulfanylmethyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 36584053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).