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

C13H13N3OS2 — CID 6253171

IUPAC(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
SMILESCCSc1nnc(NC(=O)/C=C/c2ccccc2)s1
InChIInChI=1S/C13H13N3OS2/c1-2-18-13-16-15-12(19-13)14-11(17)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,14,15,17)/b9-8+
InChIKeyFPYBSNPTNUIJHD-CMDGGOBGSA-N
MW291.40 g/mol
LogP3.30
Rot. Bonds5

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

(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide (PubChem CID 6253171) has the molecular formula C13H13N3OS2 and a molecular weight of 291.40 g/mol. Its IUPAC name is (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
PubChem CID6253171
Molecular FormulaC13H13N3OS2
Molecular Weight291.40 g/mol
Exact Mass291.05
IUPAC Name(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
SMILESCCSc1nnc(NC(=O)/C=C/c2ccccc2)s1
InChIInChI=1S/C13H13N3OS2/c1-2-18-13-16-15-12(19-13)14-11(17)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,14,15,17)/b9-8+
InChIKeyFPYBSNPTNUIJHD-CMDGGOBGSA-N
XLogP3.30
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.30
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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Related Compounds

(E)-3-(4-propan-2-ylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 898906
Acetamide, N-(5-((phenylmethyl)thio)-1,3,4-thiadiazol-2-yl)-
CID 101472
N-(5-((3-fluorobenzyl)thio)-1,3,4-thiadiazol-2-yl)pivalamide
CID 4305235
N-[5-(ethylthio)-1,3,4-thiadiazol-2-yl]-4-methylbenzamide
CID 871615
N-[5-(4-Fluoro-benzylsulfanyl)-[1,3,4]thiadiazol-2-yl]-2,2-dimethyl-propionamide
CID 938773
N-{5-[(2-fluorobenzyl)sulfanyl]-1,3,4-thiadiazol-2-yl}acetamide
CID 3771982
N-{5-[(E)-2-phenylethenyl]-1,3,4-thiadiazol-2-yl}propanamide
CID 6148190
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 739607
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-3-phenylpropanamide
CID 839901
(E)-3-(4-tert-butylphenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 844289
N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 2267523
N-[5-(ethylsulfanyl)-1,3,4-thiadiazol-2-yl]-2-phenylcyclopropanecarboxamide
CID 2862715

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide (CID 6253171) is (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide is CCSc1nnc(NC(=O)/C=C/c2ccccc2)s1.
What is the InChIKey of (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide?
The InChIKey is FPYBSNPTNUIJHD-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H13N3OS2/c1-2-18-13-16-15-12(19-13)14-11(17)9-8-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,14,15,17)/b9-8+.
What are the key properties of (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide?
(E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide has a molecular weight of 291.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide is sourced from PubChem (CID 6253171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).