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

C20H17BrClN3O4S — CID 118706999

IUPACN-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
SMILESCOc1cc(/C=C/c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c(Br)c(OC)c1OC
InChIInChI=1S/C20H17BrClN3O4S/c1-27-14-10-12(16(21)18(29-3)17(14)28-2)6-9-15-24-25-20(30-15)23-19(26)11-4-7-13(22)8-5-11/h4-10H,1-3H3,(H,23,25,26)/b9-6+
InChIKeyFDNZVPHVAGZMAS-RMKNXTFCSA-N
MW510.80 g/mol
LogP5.40
Rot. Bonds7

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

N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide (PubChem CID 118706999) has the molecular formula C20H17BrClN3O4S and a molecular weight of 510.80 g/mol. Its IUPAC name is N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
PubChem CID118706999
Molecular FormulaC20H17BrClN3O4S
Molecular Weight510.80 g/mol
Exact Mass508.98
IUPAC NameN-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide
SMILESCOc1cc(/C=C/c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c(Br)c(OC)c1OC
InChIInChI=1S/C20H17BrClN3O4S/c1-27-14-10-12(16(21)18(29-3)17(14)28-2)6-9-15-24-25-20(30-15)23-19(26)11-4-7-13(22)8-5-11/h4-10H,1-3H3,(H,23,25,26)/b9-6+
InChIKeyFDNZVPHVAGZMAS-RMKNXTFCSA-N
XLogP5.40
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.80
LogP ≤ 55.40
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]-4-chlorobenzamide?
The IUPAC name of N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide (CID 118706999) is N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide is COc1cc(/C=C/c2nnc(NC(=O)c3ccc(Cl)cc3)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]-4-chlorobenzamide?
The InChIKey is FDNZVPHVAGZMAS-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H17BrClN3O4S/c1-27-14-10-12(16(21)18(29-3)17(14)28-2)6-9-15-24-25-20(30-15)23-19(26)11-4-7-13(22)8-5-11/h4-10H,1-3H3,(H,23,25,26)/b9-6+.
What are the key properties of N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide?
N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-chlorobenzamide has a molecular weight of 510.80 g/mol, XLogP of 5.40, 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]-4-chlorobenzamide is sourced from PubChem (CID 118706999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).