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

C20H17Br2N3O4S — CID 118706996

IUPAC3-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cc(/C=C/c2nnc(NC(=O)c3cccc(Br)c3)s2)c(Br)c(OC)c1OC
InChIInChI=1S/C20H17Br2N3O4S/c1-27-14-10-11(16(22)18(29-3)17(14)28-2)7-8-15-24-25-20(30-15)23-19(26)12-5-4-6-13(21)9-12/h4-10H,1-3H3,(H,23,25,26)/b8-7+
InChIKeyPQRWHTXLCDUHRH-BQYQJAHWSA-N
MW555.25 g/mol
LogP5.51
Rot. Bonds7

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

3-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 118706996) has the molecular formula C20H17Br2N3O4S and a molecular weight of 555.25 g/mol. Its IUPAC name is 3-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID118706996
Molecular FormulaC20H17Br2N3O4S
Molecular Weight555.25 g/mol
Exact Mass552.93
IUPAC Name3-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cc(/C=C/c2nnc(NC(=O)c3cccc(Br)c3)s2)c(Br)c(OC)c1OC
InChIInChI=1S/C20H17Br2N3O4S/c1-27-14-10-11(16(22)18(29-3)17(14)28-2)7-8-15-24-25-20(30-15)23-19(26)12-5-4-6-13(21)9-12/h4-10H,1-3H3,(H,23,25,26)/b8-7+
InChIKeyPQRWHTXLCDUHRH-BQYQJAHWSA-N
XLogP5.51
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.25
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 118706996) is 3-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1cc(/C=C/c2nnc(NC(=O)c3cccc(Br)c3)s2)c(Br)c(OC)c1OC.
What is the InChIKey of 3-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is PQRWHTXLCDUHRH-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H17Br2N3O4S/c1-27-14-10-11(16(22)18(29-3)17(14)28-2)7-8-15-24-25-20(30-15)23-19(26)12-5-4-6-13(21)9-12/h4-10H,1-3H3,(H,23,25,26)/b8-7+.
What are the key properties of 3-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
3-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 555.25 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 118706996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).