(E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C13H14BrN3OS2 — CID 26197120

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCCc1nnc(NC(=O)/C=C/c2ccc(Br)s2)s1
InChIInChI=1S/C13H14BrN3OS2/c1-2-3-4-12-16-17-13(20-12)15-11(18)8-6-9-5-7-10(14)19-9/h5-8H,2-4H2,1H3,(H,15,17,18)/b8-6+
InChIKeyFRIUGOJLIBKONH-SOFGYWHQSA-N
MW372.31 g/mol
LogP4.36
Rot. Bonds6

About (E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 26197120) has the molecular formula C13H14BrN3OS2 and a molecular weight of 372.31 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID26197120
Molecular FormulaC13H14BrN3OS2
Molecular Weight372.31 g/mol
Exact Mass370.98
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCCCc1nnc(NC(=O)/C=C/c2ccc(Br)s2)s1
InChIInChI=1S/C13H14BrN3OS2/c1-2-3-4-12-16-17-13(20-12)15-11(18)8-6-9-5-7-10(14)19-9/h5-8H,2-4H2,1H3,(H,15,17,18)/b8-6+
InChIKeyFRIUGOJLIBKONH-SOFGYWHQSA-N
XLogP4.36
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(2-bromophenyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 76858951
(E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 24506380
(E)-N'-(5-butyl-1,3,4-thiadiazol-2-yl)but-2-enediamide
CID 6435707
N-(5-pentadecyl-1,3,4-thiadiazol-2-yl)acetamide
CID 5080643
(E)-3-(4-methoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 6255070
3-(3-nitrophenyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 3886673
(E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 78792560
N-(5-pentyl-1,3,4-thiadiazol-2-yl)pentanamide
CID 2197904
(E)-3-(2-methyl-1,3-thiazol-4-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 47141240
(E)-3-(3-methoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 9109785
(E)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 134700225
N-(5-butyl-1,3,4-thiadiazol-2-yl)-2-(4-methylphenyl)acetamide
CID 18198073

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 26197120) is (E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCCCc1nnc(NC(=O)/C=C/c2ccc(Br)s2)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is FRIUGOJLIBKONH-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H14BrN3OS2/c1-2-3-4-12-16-17-13(20-12)15-11(18)8-6-9-5-7-10(14)19-9/h5-8H,2-4H2,1H3,(H,15,17,18)/b8-6+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 372.31 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 26197120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).