(E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C13H14N4OS — CID 107641908

IUPAC(E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1nnc(NC(=O)/C=C/c2cccc(N)c2)s1
InChIInChI=1S/C13H14N4OS/c1-2-12-16-17-13(19-12)15-11(18)7-6-9-4-3-5-10(14)8-9/h3-8H,2,14H2,1H3,(H,15,17,18)/b7-6+
InChIKeyLSPFSCABZXWCKU-VOTSOKGWSA-N
MW274.35 g/mol
LogP2.33
Rot. Bonds4

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

(E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 107641908) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is (E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID107641908
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name(E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1nnc(NC(=O)/C=C/c2cccc(N)c2)s1
InChIInChI=1S/C13H14N4OS/c1-2-12-16-17-13(19-12)15-11(18)7-6-9-4-3-5-10(14)8-9/h3-8H,2,14H2,1H3,(H,15,17,18)/b7-6+
InChIKeyLSPFSCABZXWCKU-VOTSOKGWSA-N
XLogP2.33
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(3-methylphenyl)prop-2-enamide
CID 17417141
(E)-3-(3-fluorophenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 78792560
(Z)-3-(4-tert-butylphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2166001
(E)-3-(3-methoxyphenyl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 9109785
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-nitrophenyl)prop-2-enamide
CID 896521
(E)-3-(1-benzofuran-2-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 35802231
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 4131067
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791702
(E)-3-(4-aminophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 84560253
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221
3-(2-chloro-6-fluorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 4054409
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 17311817

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 107641908) is (E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCc1nnc(NC(=O)/C=C/c2cccc(N)c2)s1.
What is the InChIKey of (E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is LSPFSCABZXWCKU-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-2-12-16-17-13(19-12)15-11(18)7-6-9-4-3-5-10(14)8-9/h3-8H,2,14H2,1H3,(H,15,17,18)/b7-6+.
What are the key properties of (E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 274.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-aminophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 107641908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).