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

C15H10FN3OS2 — CID 108766370

IUPAC(E)-3-(4-fluorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C15H10FN3OS2/c16-11-6-3-10(4-7-11)5-8-13(20)17-15-19-18-14(22-15)12-2-1-9-21-12/h1-9H,(H,17,19,20)/b8-5+
InChIKeyXXNMCEMSQUCWAD-VMPITWQZSA-N
MW331.40 g/mol
LogP4.06
Rot. Bonds4

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

(E)-3-(4-fluorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 108766370) has the molecular formula C15H10FN3OS2 and a molecular weight of 331.40 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID108766370
Molecular FormulaC15H10FN3OS2
Molecular Weight331.40 g/mol
Exact Mass331.02
IUPAC Name(E)-3-(4-fluorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(F)cc1)Nc1nnc(-c2cccs2)s1
InChIInChI=1S/C15H10FN3OS2/c16-11-6-3-10(4-7-11)5-8-13(20)17-15-19-18-14(22-15)12-2-1-9-21-12/h1-9H,(H,17,19,20)/b8-5+
InChIKeyXXNMCEMSQUCWAD-VMPITWQZSA-N
XLogP4.06
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-phenyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 879449
methyl 4-[(E)-3-oxo-3-[(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)amino]prop-1-enyl]benzoate
CID 108744000
(E)-3-(3,4-dichlorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 108766372
(E)-N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
CID 7943906
(E)-3-(4-fluorophenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 724826
3-(4-fluorophenyl)-N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]prop-2-enamide
CID 71960575
(E)-3-(4-aminophenyl)-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)prop-2-enamide
CID 84560255
(E)-3-phenyl-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 744044
N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)thiophene-2-carboxamide
CID 1080987
(E)-3-(4-fluorophenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 898821
N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 509844
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 921255

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-fluorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 108766370) is (E)-3-(4-fluorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-fluorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is O=C(/C=C/c1ccc(F)cc1)Nc1nnc(-c2cccs2)s1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is XXNMCEMSQUCWAD-VMPITWQZSA-N. The full InChI is InChI=1S/C15H10FN3OS2/c16-11-6-3-10(4-7-11)5-8-13(20)17-15-19-18-14(22-15)12-2-1-9-21-12/h1-9H,(H,17,19,20)/b8-5+.
What are the key properties of (E)-3-(4-fluorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(4-fluorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 331.40 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 108766370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).