11-[2-(pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid

C24H30N2O2S — CID 70246811

IUPAC11-[2-(pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid
SMILESO=C(O)CCCCCCCCCCN1C(=Cc2ccncc2)Sc2ccccc21
InChIInChI=1S/C24H30N2O2S/c27-24(28)13-7-5-3-1-2-4-6-10-18-26-21-11-8-9-12-22(21)29-23(26)19-20-14-16-25-17-15-20/h8-9,11-12,14-17,19H,1-7,10,13,18H2,(H,27,28)
InChIKeyLVXNBUOBGHXKEE-UHFFFAOYSA-N
MW410.58 g/mol
LogP6.59
Rot. Bonds12

About 11-[2-(pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid

11-[2-(pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid (PubChem CID 70246811) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is 11-[2-(pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid.

Molecular Properties

Compound Name11-[2-(pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid
PubChem CID70246811
Molecular FormulaC24H30N2O2S
Molecular Weight410.58 g/mol
Exact Mass410.20
IUPAC Name11-[2-(pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid
SMILESO=C(O)CCCCCCCCCCN1C(=Cc2ccncc2)Sc2ccccc21
InChIInChI=1S/C24H30N2O2S/c27-24(28)13-7-5-3-1-2-4-6-10-18-26-21-11-8-9-12-22(21)29-23(26)19-20-14-16-25-17-15-20/h8-9,11-12,14-17,19H,1-7,10,13,18H2,(H,27,28)
InChIKeyLVXNBUOBGHXKEE-UHFFFAOYSA-N
XLogP6.59
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.58
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-[2-(pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid?
The IUPAC name of 11-[2-(pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid (CID 70246811) is 11-[2-(pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid.
What is the SMILES notation for 11-[2-(pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid?
The canonical SMILES for 11-[2-(pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid is O=C(O)CCCCCCCCCCN1C(=Cc2ccncc2)Sc2ccccc21.
What is the InChIKey of 11-[2-(pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid?
The InChIKey is LVXNBUOBGHXKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2S/c27-24(28)13-7-5-3-1-2-4-6-10-18-26-21-11-8-9-12-22(21)29-23(26)19-20-14-16-25-17-15-20/h8-9,11-12,14-17,19H,1-7,10,13,18H2,(H,27,28).
What are the key properties of 11-[2-(pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid?
11-[2-(pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid has a molecular weight of 410.58 g/mol, XLogP of 6.59, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[2-(pyridin-4-ylmethylidene)-1,3-benzothiazol-3-yl]undecanoic acid is sourced from PubChem (CID 70246811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).