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

C23H24BrN3O7S — CID 118706991

IUPACN-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2nnc(/C=C/c3cc(OC)c(OC)c(OC)c3Br)s2)cc(OC)c1OC
InChIInChI=1S/C23H24BrN3O7S/c1-29-14-10-13(11-15(30-2)19(14)32-4)22(28)25-23-27-26-17(35-23)8-7-12-9-16(31-3)20(33-5)21(34-6)18(12)24/h7-11H,1-6H3,(H,25,27,28)/b8-7+
InChIKeyIPSUDDCQZIINEH-BQYQJAHWSA-N
MW566.43 g/mol
LogP4.77
Rot. Bonds10

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

N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide (PubChem CID 118706991) has the molecular formula C23H24BrN3O7S and a molecular weight of 566.43 g/mol. Its IUPAC name is N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
PubChem CID118706991
Molecular FormulaC23H24BrN3O7S
Molecular Weight566.43 g/mol
Exact Mass565.05
IUPAC NameN-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)Nc2nnc(/C=C/c3cc(OC)c(OC)c(OC)c3Br)s2)cc(OC)c1OC
InChIInChI=1S/C23H24BrN3O7S/c1-29-14-10-13(11-15(30-2)19(14)32-4)22(28)25-23-27-26-17(35-23)8-7-12-9-16(31-3)20(33-5)21(34-6)18(12)24/h7-11H,1-6H3,(H,25,27,28)/b8-7+
InChIKeyIPSUDDCQZIINEH-BQYQJAHWSA-N
XLogP4.77
TPSA110.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-bromo-N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 118706997
N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 118707001
3,4,5-trimethoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 118707005
4-bromo-3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38783115
(E)-3-(2-bromo-3,4,5-trimethoxyphenyl)prop-2-enoic acid
CID 121010104
3,4,5-trimethoxy-N-[2-[(3,4,5-trimethoxybenzoyl)amino]-1,3-benzothiazol-6-yl]benzamide
CID 5213672
3-bromo-5-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propoxybenzamide
CID 18076244
3-methoxy-N-[5-(2-phenylethenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3695224
3,4,5-trimethoxy-N-[4-[(5-phenyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl]benzamide
CID 45012563
3,4,5-trimethoxy-N-[5-[(1R)-1-phenylpropyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 1401373
3,4,5-trimethoxy-N-[5-(3-phenoxypropyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 17320419
3,4,5-trimethoxy-N-[3-(4-methylphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]benzamide
CID 22517783

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]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide (CID 118706991) is 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 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 N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)Nc2nnc(/C=C/c3cc(OC)c(OC)c(OC)c3Br)s2)cc(OC)c1OC.
What is the InChIKey of N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
The InChIKey is IPSUDDCQZIINEH-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H24BrN3O7S/c1-29-14-10-13(11-15(30-2)19(14)32-4)22(28)25-23-27-26-17(35-23)8-7-12-9-16(31-3)20(33-5)21(34-6)18(12)24/h7-11H,1-6H3,(H,25,27,28)/b8-7+.
What are the key properties of N-[5-[(E)-2-(2-bromo-3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-3,4,5-trimethoxybenzamide?
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 566.43 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 118706991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).