N-[5-[1-cyano-2-(2-hydroxyphenyl)ethenyl]sulfonyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

C19H14N4O5S2 — CID 35121361

IUPACN-[5-[1-cyano-2-(2-hydroxyphenyl)ethenyl]sulfonyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)C(C#N)=Cc3ccccc3O)s2)cc1
InChIInChI=1S/C19H14N4O5S2/c1-28-14-8-6-12(7-9-14)17(25)21-18-22-23-19(29-18)30(26,27)15(11-20)10-13-4-2-3-5-16(13)24/h2-10,24H,1H3,(H,21,22,25)
InChIKeyPEAWBZXPTNFBGU-UHFFFAOYSA-N
MW442.48 g/mol
LogP2.84
Rot. Bonds6

About N-[5-[1-cyano-2-(2-hydroxyphenyl)ethenyl]sulfonyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide

N-[5-[1-cyano-2-(2-hydroxyphenyl)ethenyl]sulfonyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (PubChem CID 35121361) has the molecular formula C19H14N4O5S2 and a molecular weight of 442.48 g/mol. Its IUPAC name is N-[5-[1-cyano-2-(2-hydroxyphenyl)ethenyl]sulfonyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[1-cyano-2-(2-hydroxyphenyl)ethenyl]sulfonyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
PubChem CID35121361
Molecular FormulaC19H14N4O5S2
Molecular Weight442.48 g/mol
Exact Mass442.04
IUPAC NameN-[5-[1-cyano-2-(2-hydroxyphenyl)ethenyl]sulfonyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2nnc(S(=O)(=O)C(C#N)=Cc3ccccc3O)s2)cc1
InChIInChI=1S/C19H14N4O5S2/c1-28-14-8-6-12(7-9-14)17(25)21-18-22-23-19(29-18)30(26,27)15(11-20)10-13-4-2-3-5-16(13)24/h2-10,24H,1H3,(H,21,22,25)
InChIKeyPEAWBZXPTNFBGU-UHFFFAOYSA-N
XLogP2.84
TPSA142.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-cyano-2-(2-hydroxyphenyl)ethenyl]sulfonyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The IUPAC name of N-[5-[1-cyano-2-(2-hydroxyphenyl)ethenyl]sulfonyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide (CID 35121361) is N-[5-[1-cyano-2-(2-hydroxyphenyl)ethenyl]sulfonyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide.
What is the SMILES notation for N-[5-[1-cyano-2-(2-hydroxyphenyl)ethenyl]sulfonyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The canonical SMILES for N-[5-[1-cyano-2-(2-hydroxyphenyl)ethenyl]sulfonyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2nnc(S(=O)(=O)C(C#N)=Cc3ccccc3O)s2)cc1.
What is the InChIKey of N-[5-[1-cyano-2-(2-hydroxyphenyl)ethenyl]sulfonyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
The InChIKey is PEAWBZXPTNFBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O5S2/c1-28-14-8-6-12(7-9-14)17(25)21-18-22-23-19(29-18)30(26,27)15(11-20)10-13-4-2-3-5-16(13)24/h2-10,24H,1H3,(H,21,22,25).
What are the key properties of N-[5-[1-cyano-2-(2-hydroxyphenyl)ethenyl]sulfonyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide?
N-[5-[1-cyano-2-(2-hydroxyphenyl)ethenyl]sulfonyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide has a molecular weight of 442.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-cyano-2-(2-hydroxyphenyl)ethenyl]sulfonyl-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 35121361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).