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

C21H20BrN3O5S — CID 118706994

IUPACN-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(/C=C/c3cc(OC)c(OC)c(OC)c3Br)s2)cc1
InChIInChI=1S/C21H20BrN3O5S/c1-27-14-8-5-12(6-9-14)20(26)23-21-25-24-16(31-21)10-7-13-11-15(28-2)18(29-3)19(30-4)17(13)22/h5-11H,1-4H3,(H,23,25,26)/b10-7+
InChIKeyVWLCMYQLJCWKHB-JXMROGBWSA-N
MW506.38 g/mol
LogP4.76
Rot. Bonds8

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

N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (PubChem CID 118706994) has the molecular formula C21H20BrN3O5S and a molecular weight of 506.38 g/mol. Its IUPAC name is N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
PubChem CID118706994
Molecular FormulaC21H20BrN3O5S
Molecular Weight506.38 g/mol
Exact Mass505.03
IUPAC NameN-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(/C=C/c3cc(OC)c(OC)c(OC)c3Br)s2)cc1
InChIInChI=1S/C21H20BrN3O5S/c1-27-14-8-5-12(6-9-14)20(26)23-21-25-24-16(31-21)10-7-13-11-15(28-2)18(29-3)19(30-4)17(13)22/h5-11H,1-4H3,(H,23,25,26)/b10-7+
InChIKeyVWLCMYQLJCWKHB-JXMROGBWSA-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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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-methoxybenzamide?
The IUPAC name of N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (CID 118706994) is N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nnc(/C=C/c3cc(OC)c(OC)c(OC)c3Br)s2)cc1.
What is the InChIKey of N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The InChIKey is VWLCMYQLJCWKHB-JXMROGBWSA-N. The full InChI is InChI=1S/C21H20BrN3O5S/c1-27-14-8-5-12(6-9-14)20(26)23-21-25-24-16(31-21)10-7-13-11-15(28-2)18(29-3)19(30-4)17(13)22/h5-11H,1-4H3,(H,23,25,26)/b10-7+.
What are the key properties of N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide 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 N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 118706994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).