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

C12H12BrN3OS2 — CID 24506380

IUPAC(E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCC(C)c1nnc(NC(=O)/C=C/c2ccc(Br)s2)s1
InChIInChI=1S/C12H12BrN3OS2/c1-7(2)11-15-16-12(19-11)14-10(17)6-4-8-3-5-9(13)18-8/h3-7H,1-2H3,(H,14,16,17)/b6-4+
InChIKeyIPVMGDRWPMASST-GQCTYLIASA-N
MW358.29 g/mol
LogP4.14
Rot. Bonds4

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

(E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 24506380) has the molecular formula C12H12BrN3OS2 and a molecular weight of 358.29 g/mol. Its IUPAC name is (E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID24506380
Molecular FormulaC12H12BrN3OS2
Molecular Weight358.29 g/mol
Exact Mass356.96
IUPAC Name(E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCC(C)c1nnc(NC(=O)/C=C/c2ccc(Br)s2)s1
InChIInChI=1S/C12H12BrN3OS2/c1-7(2)11-15-16-12(19-11)14-10(17)6-4-8-3-5-9(13)18-8/h3-7H,1-2H3,(H,14,16,17)/b6-4+
InChIKeyIPVMGDRWPMASST-GQCTYLIASA-N
XLogP4.14
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(5-bromothiophen-2-yl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 26197120
(E)-3-(4-fluorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 724826
(E)-3-(3-methylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 32624497
3-(4-methyl-1,3-oxazol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 91944258
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 32623946
(E)-3-(5-bromothiophen-2-yl)-N-(3-methyl-2-propan-2-ylbutyl)prop-2-enamide
CID 102914567
3-(1,3-benzodioxol-5-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 750673
(E)-3-(5-bromothiophen-2-yl)-N-(2-propan-2-yloxyphenyl)prop-2-enamide
CID 39498177
3-(5-bromothiophen-2-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]prop-2-enamide
CID 79252920
(E)-3-(5-bromothiophen-2-yl)-N-(2-methylpropoxy)prop-2-enamide
CID 115410076
3-(3,4-diethoxyphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 1178462
(E)-N-(2-bromo-4-methylphenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 26524126

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 24506380) is (E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CC(C)c1nnc(NC(=O)/C=C/c2ccc(Br)s2)s1.
What is the InChIKey of (E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is IPVMGDRWPMASST-GQCTYLIASA-N. The full InChI is InChI=1S/C12H12BrN3OS2/c1-7(2)11-15-16-12(19-11)14-10(17)6-4-8-3-5-9(13)18-8/h3-7H,1-2H3,(H,14,16,17)/b6-4+.
What are the key properties of (E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(5-bromothiophen-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 358.29 g/mol, XLogP of 4.14, 4 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-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 24506380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).