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

C22H22BrN3O6S — CID 102143550

IUPACN-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(/C=C/c3cc(OC)c(OC)c(OC)c3Br)s2)cc1OC
InChIInChI=1S/C22H22BrN3O6S/c1-28-14-8-6-13(11-15(14)29-2)21(27)24-22-26-25-17(33-22)9-7-12-10-16(30-3)19(31-4)20(32-5)18(12)23/h6-11H,1-5H3,(H,24,26,27)/b9-7+
InChIKeyFMLYUYZSDJZCME-VQHVLOKHSA-N
MW536.40 g/mol
LogP4.77
Rot. Bonds9

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

N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide (PubChem CID 102143550) has the molecular formula C22H22BrN3O6S and a molecular weight of 536.40 g/mol. Its IUPAC name is N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
PubChem CID102143550
Molecular FormulaC22H22BrN3O6S
Molecular Weight536.40 g/mol
Exact Mass535.04
IUPAC NameN-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(/C=C/c3cc(OC)c(OC)c(OC)c3Br)s2)cc1OC
InChIInChI=1S/C22H22BrN3O6S/c1-28-14-8-6-13(11-15(14)29-2)21(27)24-22-26-25-17(33-22)9-7-12-10-16(30-3)19(31-4)20(32-5)18(12)23/h6-11H,1-5H3,(H,24,26,27)/b9-7+
InChIKeyFMLYUYZSDJZCME-VQHVLOKHSA-N
XLogP4.77
TPSA101.03 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]-3,4-dimethoxybenzamide?
The IUPAC name of N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide (CID 102143550) is N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2nnc(/C=C/c3cc(OC)c(OC)c(OC)c3Br)s2)cc1OC.
What is the InChIKey of N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide?
The InChIKey is FMLYUYZSDJZCME-VQHVLOKHSA-N. The full InChI is InChI=1S/C22H22BrN3O6S/c1-28-14-8-6-13(11-15(14)29-2)21(27)24-22-26-25-17(33-22)9-7-12-10-16(30-3)19(31-4)20(32-5)18(12)23/h6-11H,1-5H3,(H,24,26,27)/b9-7+.
What are the key properties of N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide?
N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4-dimethoxybenzamide has a molecular weight of 536.40 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 9 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]-3,4-dimethoxybenzamide is sourced from PubChem (CID 102143550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).