(E)-3-(4-fluorophenyl)-1-[4-[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]ethoxy]phenyl]prop-2-en-1-one

C27H21FN4O2S2 — CID 167530615

IUPAC(E)-3-(4-fluorophenyl)-1-[4-[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]ethoxy]phenyl]prop-2-en-1-one
SMILESCc1ccc(-c2nnc3sc(SCCOc4ccc(C(=O)/C=C/c5ccc(F)cc5)cc4)nn23)cc1
InChIInChI=1S/C27H21FN4O2S2/c1-18-2-7-21(8-3-18)25-29-30-26-32(25)31-27(36-26)35-17-16-34-23-13-9-20(10-14-23)24(33)15-6-19-4-11-22(28)12-5-19/h2-15H,16-17H2,1H3/b15-6+
InChIKeyVXERAYHDELBOEN-GIDUJCDVSA-N
MW516.62 g/mol
LogP6.37
Rot. Bonds9

About (E)-3-(4-fluorophenyl)-1-[4-[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]ethoxy]phenyl]prop-2-en-1-one

(E)-3-(4-fluorophenyl)-1-[4-[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]ethoxy]phenyl]prop-2-en-1-one (PubChem CID 167530615) has the molecular formula C27H21FN4O2S2 and a molecular weight of 516.62 g/mol. Its IUPAC name is (E)-3-(4-fluorophenyl)-1-[4-[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]ethoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-fluorophenyl)-1-[4-[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]ethoxy]phenyl]prop-2-en-1-one
PubChem CID167530615
Molecular FormulaC27H21FN4O2S2
Molecular Weight516.62 g/mol
Exact Mass516.11
IUPAC Name(E)-3-(4-fluorophenyl)-1-[4-[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]ethoxy]phenyl]prop-2-en-1-one
SMILESCc1ccc(-c2nnc3sc(SCCOc4ccc(C(=O)/C=C/c5ccc(F)cc5)cc4)nn23)cc1
InChIInChI=1S/C27H21FN4O2S2/c1-18-2-7-21(8-3-18)25-29-30-26-32(25)31-27(36-26)35-17-16-34-23-13-9-20(10-14-23)24(33)15-6-19-4-11-22(28)12-5-19/h2-15H,16-17H2,1H3/b15-6+
InChIKeyVXERAYHDELBOEN-GIDUJCDVSA-N
XLogP6.37
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]ethoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-fluorophenyl)-1-[4-[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]ethoxy]phenyl]prop-2-en-1-one (CID 167530615) is (E)-3-(4-fluorophenyl)-1-[4-[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]ethoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-fluorophenyl)-1-[4-[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]ethoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-fluorophenyl)-1-[4-[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]ethoxy]phenyl]prop-2-en-1-one is Cc1ccc(-c2nnc3sc(SCCOc4ccc(C(=O)/C=C/c5ccc(F)cc5)cc4)nn23)cc1.
What is the InChIKey of (E)-3-(4-fluorophenyl)-1-[4-[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]ethoxy]phenyl]prop-2-en-1-one?
The InChIKey is VXERAYHDELBOEN-GIDUJCDVSA-N. The full InChI is InChI=1S/C27H21FN4O2S2/c1-18-2-7-21(8-3-18)25-29-30-26-32(25)31-27(36-26)35-17-16-34-23-13-9-20(10-14-23)24(33)15-6-19-4-11-22(28)12-5-19/h2-15H,16-17H2,1H3/b15-6+.
What are the key properties of (E)-3-(4-fluorophenyl)-1-[4-[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]ethoxy]phenyl]prop-2-en-1-one?
(E)-3-(4-fluorophenyl)-1-[4-[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]ethoxy]phenyl]prop-2-en-1-one has a molecular weight of 516.62 g/mol, XLogP of 6.37, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluorophenyl)-1-[4-[2-[[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]sulfanyl]ethoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 167530615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).