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

C20H19N3O4S — CID 118707008

IUPACN-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
SMILESCOc1ccc(/C=C/c2nnc(NC(=O)c3ccccc3OC)s2)cc1OC
InChIInChI=1S/C20H19N3O4S/c1-25-15-7-5-4-6-14(15)19(24)21-20-23-22-18(28-20)11-9-13-8-10-16(26-2)17(12-13)27-3/h4-12H,1-3H3,(H,21,23,24)/b11-9+
InChIKeyRTRJCXPADWJSJP-PKNBQFBNSA-N
MW397.46 g/mol
LogP3.99
Rot. Bonds7

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

N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide (PubChem CID 118707008) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
PubChem CID118707008
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC NameN-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide
SMILESCOc1ccc(/C=C/c2nnc(NC(=O)c3ccccc3OC)s2)cc1OC
InChIInChI=1S/C20H19N3O4S/c1-25-15-7-5-4-6-14(15)19(24)21-20-23-22-18(28-20)11-9-13-8-10-16(26-2)17(12-13)27-3/h4-12H,1-3H3,(H,21,23,24)/b11-9+
InChIKeyRTRJCXPADWJSJP-PKNBQFBNSA-N
XLogP3.99
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 747323
N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]-2-methylbenzamide
CID 777611
2-methoxy-4-(methylthio)-N-(5-phenethyl-1,3,4-thiadiazol-2-yl)benzamide
CID 1094114
4-methoxy-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 794237
2-methoxy-N-methyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)benzamide
CID 897595
2,4-dimethoxy-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1094111
ethyl [(5E)-5-{[(2-methoxyphenyl)carbonyl]imino}-4,5-dihydro-1,3,4-thiadiazol-2-yl]acetate
CID 665316
3-methoxy-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 665956
2-fluoro-N-[5-(4-methoxybenzyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 697520
N-[5-(4-Fluoro-phenyl)-[1,3,4]thiadiazol-2-yl]-2-methoxy-benzamide
CID 741043
N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-4-fluorobenzamide
CID 1091313
2-chloro-N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1095334

Frequently Asked Questions

What is the IUPAC name of N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide (CID 118707008) is N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide is COc1ccc(/C=C/c2nnc(NC(=O)c3ccccc3OC)s2)cc1OC.
What is the InChIKey of N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
The InChIKey is RTRJCXPADWJSJP-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-25-15-7-5-4-6-14(15)19(24)21-20-23-22-18(28-20)11-9-13-8-10-16(26-2)17(12-13)27-3/h4-12H,1-3H3,(H,21,23,24)/b11-9+.
What are the key properties of N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide?
N-[5-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide has a molecular weight of 397.46 g/mol, XLogP of 3.99, 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-(3,4-dimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 118707008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).