4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid

C23H14N2O2S2 — CID 3280153

IUPAC4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H14N2O2S2/c26-23(27)15-11-9-14(10-12-15)13-16(21-24-17-5-1-3-7-19(17)28-21)22-25-18-6-2-4-8-20(18)29-22/h1-13H,(H,26,27)
InChIKeyRKVIBZJINMZPEH-UHFFFAOYSA-N
MW414.51 g/mol
LogP6.19
Rot. Bonds4

About 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid

4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid (PubChem CID 3280153) has the molecular formula C23H14N2O2S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid
PubChem CID3280153
Molecular FormulaC23H14N2O2S2
Molecular Weight414.51 g/mol
Exact Mass414.05
IUPAC Name4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1
InChIInChI=1S/C23H14N2O2S2/c26-23(27)15-11-9-14(10-12-15)13-16(21-24-17-5-1-3-7-19(17)28-21)22-25-18-6-2-4-8-20(18)29-22/h1-13H,(H,26,27)
InChIKeyRKVIBZJINMZPEH-UHFFFAOYSA-N
XLogP6.19
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid (CID 3280153) is 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid is O=C(O)c1ccc(C=C(c2nc3ccccc3s2)c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid?
The InChIKey is RKVIBZJINMZPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N2O2S2/c26-23(27)15-11-9-14(10-12-15)13-16(21-24-17-5-1-3-7-19(17)28-21)22-25-18-6-2-4-8-20(18)29-22/h1-13H,(H,26,27).
What are the key properties of 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid?
4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid has a molecular weight of 414.51 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-bis(1,3-benzothiazol-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 3280153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).