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

C21H21N3O5S — CID 118707003

IUPAC3-methoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2nnc(/C=C/c3cc(OC)c(OC)c(OC)c3)s2)c1
InChIInChI=1S/C21H21N3O5S/c1-26-15-7-5-6-14(12-15)20(25)22-21-24-23-18(30-21)9-8-13-10-16(27-2)19(29-4)17(11-13)28-3/h5-12H,1-4H3,(H,22,24,25)/b9-8+
InChIKeyCKDQGBWVPONDTE-CMDGGOBGSA-N
MW427.48 g/mol
LogP4.00
Rot. Bonds8

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

3-methoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 118707003) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-methoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID118707003
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Name3-methoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
SMILESCOc1cccc(C(=O)Nc2nnc(/C=C/c3cc(OC)c(OC)c(OC)c3)s2)c1
InChIInChI=1S/C21H21N3O5S/c1-26-15-7-5-6-14(12-15)20(25)22-21-24-23-18(30-21)9-8-13-10-16(27-2)19(29-4)17(11-13)28-3/h5-12H,1-4H3,(H,22,24,25)/b9-8+
InChIKeyCKDQGBWVPONDTE-CMDGGOBGSA-N
XLogP4.00
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 3-methoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide (CID 118707003) is 3-methoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 3-methoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 3-methoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is COc1cccc(C(=O)Nc2nnc(/C=C/c3cc(OC)c(OC)c(OC)c3)s2)c1.
What is the InChIKey of 3-methoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is CKDQGBWVPONDTE-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-26-15-7-5-6-14(12-15)20(25)22-21-24-23-18(30-21)9-8-13-10-16(27-2)19(29-4)17(11-13)28-3/h5-12H,1-4H3,(H,22,24,25)/b9-8+.
What are the key properties of 3-methoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide?
3-methoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 427.48 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 118707003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).