(E)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide

C19H17FN4O3S2 — CID 6246323

IUPAC(E)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc2)s1
InChIInChI=1S/C19H17FN4O3S2/c1-2-18-22-23-19(28-18)24-29(26,27)16-10-8-15(9-11-16)21-17(25)12-5-13-3-6-14(20)7-4-13/h3-12H,2H2,1H3,(H,21,25)(H,23,24)/b12-5+
InChIKeyIKQKVWNUNYXROJ-LFYBBSHMSA-N
MW432.50 g/mol
LogP3.69
Rot. Bonds7

About (E)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide

(E)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 6246323) has the molecular formula C19H17FN4O3S2 and a molecular weight of 432.50 g/mol. Its IUPAC name is (E)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide
PubChem CID6246323
Molecular FormulaC19H17FN4O3S2
Molecular Weight432.50 g/mol
Exact Mass432.07
IUPAC Name(E)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide
SMILESCCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc2)s1
InChIInChI=1S/C19H17FN4O3S2/c1-2-18-22-23-19(28-18)24-29(26,27)16-10-8-15(9-11-16)21-17(25)12-5-13-3-6-14(20)7-4-13/h3-12H,2H2,1H3,(H,21,25)(H,23,24)/b12-5+
InChIKeyIKQKVWNUNYXROJ-LFYBBSHMSA-N
XLogP3.69
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide (CID 6246323) is (E)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide is CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccc(F)cc3)cc2)s1.
What is the InChIKey of (E)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is IKQKVWNUNYXROJ-LFYBBSHMSA-N. The full InChI is InChI=1S/C19H17FN4O3S2/c1-2-18-22-23-19(28-18)24-29(26,27)16-10-8-15(9-11-16)21-17(25)12-5-13-3-6-14(20)7-4-13/h3-12H,2H2,1H3,(H,21,25)(H,23,24)/b12-5+.
What are the key properties of (E)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide?
(E)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 432.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[(5-ethyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 6246323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).