(E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid

C25H19N3O2S — CID 155033037

IUPAC(E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid
SMILESCc1cc(C)c(-c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)cc3)c3nsnc23)c(C)c1
InChIInChI=1S/C25H19N3O2S/c1-14-10-15(2)22(16(3)11-14)21-9-8-20(23-24(21)28-31-27-23)18-6-4-17(5-7-18)12-19(13-26)25(29)30/h4-12H,1-3H3,(H,29,30)/b19-12+
InChIKeyLLCGZLFCWHYHBX-XDHOZWIPSA-N
MW425.51 g/mol
LogP5.94
Rot. Bonds4

About (E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid

(E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid (PubChem CID 155033037) has the molecular formula C25H19N3O2S and a molecular weight of 425.51 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid
PubChem CID155033037
Molecular FormulaC25H19N3O2S
Molecular Weight425.51 g/mol
Exact Mass425.12
IUPAC Name(E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid
SMILESCc1cc(C)c(-c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)cc3)c3nsnc23)c(C)c1
InChIInChI=1S/C25H19N3O2S/c1-14-10-15(2)22(16(3)11-14)21-9-8-20(23-24(21)28-31-27-23)18-6-4-17(5-7-18)12-19(13-26)25(29)30/h4-12H,1-3H3,(H,29,30)/b19-12+
InChIKeyLLCGZLFCWHYHBX-XDHOZWIPSA-N
XLogP5.94
TPSA86.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.51
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid (CID 155033037) is (E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid is Cc1cc(C)c(-c2ccc(-c3ccc(/C=C(\C#N)C(=O)O)cc3)c3nsnc23)c(C)c1.
What is the InChIKey of (E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid?
The InChIKey is LLCGZLFCWHYHBX-XDHOZWIPSA-N. The full InChI is InChI=1S/C25H19N3O2S/c1-14-10-15(2)22(16(3)11-14)21-9-8-20(23-24(21)28-31-27-23)18-6-4-17(5-7-18)12-19(13-26)25(29)30/h4-12H,1-3H3,(H,29,30)/b19-12+.
What are the key properties of (E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid?
(E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid has a molecular weight of 425.51 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[4-(2,4,6-trimethylphenyl)-2,1,3-benzothiadiazol-7-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 155033037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).