(E)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide

C12H11N3OS2 — CID 896556

IUPAC(E)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
SMILESCSc1nnc(NC(=O)/C=C/c2ccccc2)s1
InChIInChI=1S/C12H11N3OS2/c1-17-12-15-14-11(18-12)13-10(16)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,13,14,16)/b8-7+
InChIKeyBIKFDWLJLWQRLF-BQYQJAHWSA-N
MW277.37 g/mol
LogP2.91
Rot. Bonds4

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

(E)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide (PubChem CID 896556) has the molecular formula C12H11N3OS2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (E)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
PubChem CID896556
Molecular FormulaC12H11N3OS2
Molecular Weight277.37 g/mol
Exact Mass277.03
IUPAC Name(E)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
SMILESCSc1nnc(NC(=O)/C=C/c2ccccc2)s1
InChIInChI=1S/C12H11N3OS2/c1-17-12-15-14-11(18-12)13-10(16)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,13,14,16)/b8-7+
InChIKeyBIKFDWLJLWQRLF-BQYQJAHWSA-N
XLogP2.91
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide (CID 896556) is (E)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide is CSc1nnc(NC(=O)/C=C/c2ccccc2)s1.
What is the InChIKey of (E)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide?
The InChIKey is BIKFDWLJLWQRLF-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H11N3OS2/c1-17-12-15-14-11(18-12)13-10(16)8-7-9-5-3-2-4-6-9/h2-8H,1H3,(H,13,14,16)/b8-7+.
What are the key properties of (E)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide?
(E)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide has a molecular weight of 277.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 896556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).