(E)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide

C19H16FN3O2S2 — CID 8800540

IUPAC(E)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C19H16FN3O2S2/c1-25-16-5-3-2-4-14(16)8-11-17(24)21-18-22-23-19(27-18)26-12-13-6-9-15(20)10-7-13/h2-11H,12H2,1H3,(H,21,22,24)/b11-8+
InChIKeyQSOJIEMUQDZDLK-DHZHZOJOSA-N
MW401.49 g/mol
LogP4.63
Rot. Bonds7

About (E)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide

(E)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide (PubChem CID 8800540) has the molecular formula C19H16FN3O2S2 and a molecular weight of 401.49 g/mol. Its IUPAC name is (E)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
PubChem CID8800540
Molecular FormulaC19H16FN3O2S2
Molecular Weight401.49 g/mol
Exact Mass401.07
IUPAC Name(E)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1/C=C/C(=O)Nc1nnc(SCc2ccc(F)cc2)s1
InChIInChI=1S/C19H16FN3O2S2/c1-25-16-5-3-2-4-14(16)8-11-17(24)21-18-22-23-19(27-18)26-12-13-6-9-15(20)10-7-13/h2-11H,12H2,1H3,(H,21,22,24)/b11-8+
InChIKeyQSOJIEMUQDZDLK-DHZHZOJOSA-N
XLogP4.63
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide (CID 8800540) is (E)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1/C=C/C(=O)Nc1nnc(SCc2ccc(F)cc2)s1.
What is the InChIKey of (E)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is QSOJIEMUQDZDLK-DHZHZOJOSA-N. The full InChI is InChI=1S/C19H16FN3O2S2/c1-25-16-5-3-2-4-14(16)8-11-17(24)21-18-22-23-19(27-18)26-12-13-6-9-15(20)10-7-13/h2-11H,12H2,1H3,(H,21,22,24)/b11-8+.
What are the key properties of (E)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide?
(E)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 401.49 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 8800540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).