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

C17H11BrFN3OS — CID 57394356

IUPAC(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C17H11BrFN3OS/c18-13-6-4-12(5-7-13)16-21-22-17(24-16)20-15(23)10-3-11-1-8-14(19)9-2-11/h1-10H,(H,20,22,23)/b10-3+
InChIKeyDQLHICXJIRKRQL-XCVCLJGOSA-N
MW404.26 g/mol
LogP4.76
Rot. Bonds4

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

(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 57394356) has the molecular formula C17H11BrFN3OS and a molecular weight of 404.26 g/mol. Its IUPAC name is (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID57394356
Molecular FormulaC17H11BrFN3OS
Molecular Weight404.26 g/mol
Exact Mass402.98
IUPAC Name(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1nnc(-c2ccc(Br)cc2)s1
InChIInChI=1S/C17H11BrFN3OS/c18-13-6-4-12(5-7-13)16-21-22-17(24-16)20-15(23)10-3-11-1-8-14(19)9-2-11/h1-10H,(H,20,22,23)/b10-3+
InChIKeyDQLHICXJIRKRQL-XCVCLJGOSA-N
XLogP4.76
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.26
LogP ≤ 54.76
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide (CID 57394356) is (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)Nc1nnc(-c2ccc(Br)cc2)s1.
What is the InChIKey of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is DQLHICXJIRKRQL-XCVCLJGOSA-N. The full InChI is InChI=1S/C17H11BrFN3OS/c18-13-6-4-12(5-7-13)16-21-22-17(24-16)20-15(23)10-3-11-1-8-14(19)9-2-11/h1-10H,(H,20,22,23)/b10-3+.
What are the key properties of (E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 404.26 g/mol, XLogP of 4.76, 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-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 57394356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).