(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

C17H12BrN3OS — CID 14494786

IUPAC(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C17H12BrN3OS/c18-14-9-7-13(8-10-14)16-20-21-17(23-16)19-15(22)11-6-12-4-2-1-3-5-12/h1-11H,(H,19,21,22)/b11-6+
InChIKeyPUGRYNHVSAUXLU-IZZDOVSWSA-N
MW386.27 g/mol
LogP4.62
Rot. Bonds4

About (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 14494786) has the molecular formula C17H12BrN3OS and a molecular weight of 386.27 g/mol. Its IUPAC name is (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID14494786
Molecular FormulaC17H12BrN3OS
Molecular Weight386.27 g/mol
Exact Mass384.99
IUPAC Name(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C17H12BrN3OS/c18-14-9-7-13(8-10-14)16-20-21-17(23-16)19-15(22)11-6-12-4-2-1-3-5-12/h1-11H,(H,19,21,22)/b11-6+
InChIKeyPUGRYNHVSAUXLU-IZZDOVSWSA-N
XLogP4.62
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.27
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-but-2-enoic acid (5-phenyl-[1,3,4]thiadiazol-2-yl)-amide
CID 1451458
(E)-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]but-2-enamide
CID 1451470
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)propanamide
CID 4170820
N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 753765
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-methylbutanamide
CID 803252
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 1307564
3-Methyl-but-2-enoic acid [5-(4-fluoro-phenyl)-[1,3,4]thiadiazol-2-yl]-amide
CID 1451428
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-N'-hydroxyheptanediamide
CID 118716293
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 1041763
3-phenyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acrylamide
CID 879377
3-bromo-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 4168046
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(trifluoromethyl)benzamide
CID 4652034

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (CID 14494786) is (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is PUGRYNHVSAUXLU-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H12BrN3OS/c18-14-9-7-13(8-10-14)16-20-21-17(23-16)19-15(22)11-6-12-4-2-1-3-5-12/h1-11H,(H,19,21,22)/b11-6+.
What are the key properties of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 386.27 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 14494786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).