N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide

C20H17BrFN3O4S — CID 118707000

IUPACN-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
SMILESCOc1cc(/C=C/c2nnc(NC(=O)c3cccc(F)c3)s2)c(Br)c(OC)c1OC
InChIInChI=1S/C20H17BrFN3O4S/c1-27-14-10-11(16(21)18(29-3)17(14)28-2)7-8-15-24-25-20(30-15)23-19(26)12-5-4-6-13(22)9-12/h4-10H,1-3H3,(H,23,25,26)/b8-7+
InChIKeyKDWZTQQFPXCZLS-BQYQJAHWSA-N
MW494.34 g/mol
LogP4.89
Rot. Bonds7

About N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide

N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide (PubChem CID 118707000) has the molecular formula C20H17BrFN3O4S and a molecular weight of 494.34 g/mol. Its IUPAC name is N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
PubChem CID118707000
Molecular FormulaC20H17BrFN3O4S
Molecular Weight494.34 g/mol
Exact Mass493.01
IUPAC NameN-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide
SMILESCOc1cc(/C=C/c2nnc(NC(=O)c3cccc(F)c3)s2)c(Br)c(OC)c1OC
InChIInChI=1S/C20H17BrFN3O4S/c1-27-14-10-11(16(21)18(29-3)17(14)28-2)7-8-15-24-25-20(30-15)23-19(26)12-5-4-6-13(22)9-12/h4-10H,1-3H3,(H,23,25,26)/b8-7+
InChIKeyKDWZTQQFPXCZLS-BQYQJAHWSA-N
XLogP4.89
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
The IUPAC name of N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide (CID 118707000) is N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide.
What is the SMILES notation for N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
The canonical SMILES for N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide is COc1cc(/C=C/c2nnc(NC(=O)c3cccc(F)c3)s2)c(Br)c(OC)c1OC.
What is the InChIKey of N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
The InChIKey is KDWZTQQFPXCZLS-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H17BrFN3O4S/c1-27-14-10-11(16(21)18(29-3)17(14)28-2)7-8-15-24-25-20(30-15)23-19(26)12-5-4-6-13(22)9-12/h4-10H,1-3H3,(H,23,25,26)/b8-7+.
What are the key properties of N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide?
N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide has a molecular weight of 494.34 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3-fluorobenzamide is sourced from PubChem (CID 118707000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).