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

C23H23Br2N3O7S — CID 118706832

IUPAC2-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(/C=C/c2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)s2)c(Br)c(OC)c1OC
InChIInChI=1S/C23H23Br2N3O7S/c1-30-13-9-11(16(24)20(34-5)18(13)32-3)7-8-15-27-28-23(36-15)26-22(29)12-10-14(31-2)19(33-4)21(35-6)17(12)25/h7-10H,1-6H3,(H,26,28,29)/b8-7+
InChIKeyNIJZSCLDZCHFIV-BQYQJAHWSA-N
MW645.33 g/mol
LogP5.54
Rot. Bonds10

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

2-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 118706832) has the molecular formula C23H23Br2N3O7S and a molecular weight of 645.33 g/mol. Its IUPAC name is 2-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound Name2-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID118706832
Molecular FormulaC23H23Br2N3O7S
Molecular Weight645.33 g/mol
Exact Mass642.96
IUPAC Name2-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(/C=C/c2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)s2)c(Br)c(OC)c1OC
InChIInChI=1S/C23H23Br2N3O7S/c1-30-13-9-11(16(24)20(34-5)18(13)32-3)7-8-15-27-28-23(36-15)26-22(29)12-10-14(31-2)19(33-4)21(35-6)17(12)25/h7-10H,1-6H3,(H,26,28,29)/b8-7+
InChIKeyNIJZSCLDZCHFIV-BQYQJAHWSA-N
XLogP5.54
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.33
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
The IUPAC name of 2-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide (CID 118706832) is 2-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for 2-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for 2-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(/C=C/c2nnc(NC(=O)c3cc(OC)c(OC)c(OC)c3Br)s2)c(Br)c(OC)c1OC.
What is the InChIKey of 2-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is NIJZSCLDZCHFIV-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H23Br2N3O7S/c1-30-13-9-11(16(24)20(34-5)18(13)32-3)7-8-15-27-28-23(36-15)26-22(29)12-10-14(31-2)19(33-4)21(35-6)17(12)25/h7-10H,1-6H3,(H,26,28,29)/b8-7+.
What are the key properties of 2-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
2-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide has a molecular weight of 645.33 g/mol, XLogP of 5.54, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 118706832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).