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

C21H20BrN3O5S — CID 118707010

IUPAC2-bromo-3,4,5-trimethoxy-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cccc(/C=C/c2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)s2)c1
InChIInChI=1S/C21H20BrN3O5S/c1-27-13-7-5-6-12(10-13)8-9-16-24-25-21(31-16)23-20(26)14-11-15(28-2)18(29-3)19(30-4)17(14)22/h5-11H,1-4H3,(H,23,25,26)/b9-8+
InChIKeyCKZMLASRNSEHPJ-CMDGGOBGSA-N
MW506.38 g/mol
LogP4.76
Rot. Bonds8

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

2-bromo-3,4,5-trimethoxy-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 118707010) has the molecular formula C21H20BrN3O5S and a molecular weight of 506.38 g/mol. Its IUPAC name is 2-bromo-3,4,5-trimethoxy-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name2-bromo-3,4,5-trimethoxy-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID118707010
Molecular FormulaC21H20BrN3O5S
Molecular Weight506.38 g/mol
Exact Mass505.03
IUPAC Name2-bromo-3,4,5-trimethoxy-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cccc(/C=C/c2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)s2)c1
InChIInChI=1S/C21H20BrN3O5S/c1-27-13-7-5-6-12(10-13)8-9-16-24-25-21(31-16)23-20(26)14-11-15(28-2)18(29-3)19(30-4)17(14)22/h5-11H,1-4H3,(H,23,25,26)/b9-8+
InChIKeyCKZMLASRNSEHPJ-CMDGGOBGSA-N
XLogP4.76
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.38
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

CID 102143550
CID 102143550
CID 118706832
CID 118706832
CID 118706991
CID 118706991
CID 118706992
CID 118706992
CID 118706993
CID 118706993
CID 118706994
CID 118706994
CID 118706995
CID 118706995
CID 118706996
CID 118706996
CID 118706997
CID 118706997
CID 118706998
CID 118706998
CID 118706999
CID 118706999
CID 118707000
CID 118707000

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,4,5-trimethoxy-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 2-bromo-3,4,5-trimethoxy-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 118707010) is 2-bromo-3,4,5-trimethoxy-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 2-bromo-3,4,5-trimethoxy-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 2-bromo-3,4,5-trimethoxy-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1cccc(/C=C/c2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)s2)c1.
What is the InChIKey of 2-bromo-3,4,5-trimethoxy-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is CKZMLASRNSEHPJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H20BrN3O5S/c1-27-13-7-5-6-12(10-13)8-9-16-24-25-21(31-16)23-20(26)14-11-15(28-2)18(29-3)19(30-4)17(14)22/h5-11H,1-4H3,(H,23,25,26)/b9-8+.
What are the key properties of 2-bromo-3,4,5-trimethoxy-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
2-bromo-3,4,5-trimethoxy-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 506.38 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,4,5-trimethoxy-N-[5-[(E)-2-(3-methoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 118707010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).