5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

C20H18ClN3OS — CID 47019876

IUPAC5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)c1ccc(/C=C(/Cl)c2nnc(C(=O)Nc3ccccc3)s2)cc1
InChIInChI=1S/C20H18ClN3OS/c1-13(2)15-10-8-14(9-11-15)12-17(21)19-23-24-20(26-19)18(25)22-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,22,25)/b17-12+
InChIKeyAZMAJVLSTVMEHL-SFQUDFHCSA-N
MW383.90 g/mol
LogP5.65
Rot. Bonds5

About 5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide

5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (PubChem CID 47019876) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is 5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
PubChem CID47019876
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
SMILESCC(C)c1ccc(/C=C(/Cl)c2nnc(C(=O)Nc3ccccc3)s2)cc1
InChIInChI=1S/C20H18ClN3OS/c1-13(2)15-10-8-14(9-11-15)12-17(21)19-23-24-20(26-19)18(25)22-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,22,25)/b17-12+
InChIKeyAZMAJVLSTVMEHL-SFQUDFHCSA-N
XLogP5.65
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.90
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide (CID 47019876) is 5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is CC(C)c1ccc(/C=C(/Cl)c2nnc(C(=O)Nc3ccccc3)s2)cc1.
What is the InChIKey of 5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is AZMAJVLSTVMEHL-SFQUDFHCSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-13(2)15-10-8-14(9-11-15)12-17(21)19-23-24-20(26-19)18(25)22-16-6-4-3-5-7-16/h3-13H,1-2H3,(H,22,25)/b17-12+.
What are the key properties of 5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide?
5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 383.90 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-chloro-2-(4-propan-2-ylphenyl)ethenyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 47019876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).