(E)-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

C20H14ClF3N4O2S2 — CID 6003659

IUPAC(E)-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C20H14ClF3N4O2S2/c21-14-8-7-13(20(22,23)24)10-15(14)25-17(30)11-31-19-28-27-18(32-19)26-16(29)9-6-12-4-2-1-3-5-12/h1-10H,11H2,(H,25,30)(H,26,27,29)/b9-6+
InChIKeyGDTJUERHTLZEND-RMKNXTFCSA-N
MW498.94 g/mol
LogP5.59
Rot. Bonds7

About (E)-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide

(E)-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 6003659) has the molecular formula C20H14ClF3N4O2S2 and a molecular weight of 498.94 g/mol. Its IUPAC name is (E)-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID6003659
Molecular FormulaC20H14ClF3N4O2S2
Molecular Weight498.94 g/mol
Exact Mass498.02
IUPAC Name(E)-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1
InChIInChI=1S/C20H14ClF3N4O2S2/c21-14-8-7-13(20(22,23)24)10-15(14)25-17(30)11-31-19-28-27-18(32-19)26-16(29)9-6-12-4-2-1-3-5-12/h1-10H,11H2,(H,25,30)(H,26,27,29)/b9-6+
InChIKeyGDTJUERHTLZEND-RMKNXTFCSA-N
XLogP5.59
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.94
LogP ≤ 55.59
H-Bond Donors ≤ 52
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-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide (CID 6003659) is (E)-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1nnc(SCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)s1.
What is the InChIKey of (E)-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is GDTJUERHTLZEND-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H14ClF3N4O2S2/c21-14-8-7-13(20(22,23)24)10-15(14)25-17(30)11-31-19-28-27-18(32-19)26-16(29)9-6-12-4-2-1-3-5-12/h1-10H,11H2,(H,25,30)(H,26,27,29)/b9-6+.
What are the key properties of (E)-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide?
(E)-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 498.94 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 6003659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).