5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzene-1,3-dicarboxylic acid

C22H12N2O4S2 — CID 132938104

IUPAC5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzene-1,3-dicarboxylic acid
SMILESN#C/C(=C\c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)s1)c1nc2ccccc2s1
InChIInChI=1S/C22H12N2O4S2/c23-11-15(20-24-17-3-1-2-4-19(17)30-20)10-16-5-6-18(29-16)12-7-13(21(25)26)9-14(8-12)22(27)28/h1-10H,(H,25,26)(H,27,28)/b15-10+
InChIKeyZIMDEJMXXHLVFC-XNTDXEJSSA-N
MW432.48 g/mol
LogP5.49
Rot. Bonds5

About 5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzene-1,3-dicarboxylic acid

5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 132938104) has the molecular formula C22H12N2O4S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is 5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzene-1,3-dicarboxylic acid
PubChem CID132938104
Molecular FormulaC22H12N2O4S2
Molecular Weight432.48 g/mol
Exact Mass432.02
IUPAC Name5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzene-1,3-dicarboxylic acid
SMILESN#C/C(=C\c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)s1)c1nc2ccccc2s1
InChIInChI=1S/C22H12N2O4S2/c23-11-15(20-24-17-3-1-2-4-19(17)30-20)10-16-5-6-18(29-16)12-7-13(21(25)26)9-14(8-12)22(27)28/h1-10H,(H,25,26)(H,27,28)/b15-10+
InChIKeyZIMDEJMXXHLVFC-XNTDXEJSSA-N
XLogP5.49
TPSA111.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.48
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzene-1,3-dicarboxylic acid (CID 132938104) is 5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzene-1,3-dicarboxylic acid is N#C/C(=C\c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)s1)c1nc2ccccc2s1.
What is the InChIKey of 5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is ZIMDEJMXXHLVFC-XNTDXEJSSA-N. The full InChI is InChI=1S/C22H12N2O4S2/c23-11-15(20-24-17-3-1-2-4-19(17)30-20)10-16-5-6-18(29-16)12-7-13(21(25)26)9-14(8-12)22(27)28/h1-10H,(H,25,26)(H,27,28)/b15-10+.
What are the key properties of 5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzene-1,3-dicarboxylic acid?
5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 432.48 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]thiophen-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 132938104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).