5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid

C22H20N2O2S — CID 71608972

IUPAC5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid
SMILESO=C(O)CCCCN1/C(=C/c2ccnc3ccccc23)Sc2ccccc21
InChIInChI=1S/C22H20N2O2S/c25-22(26)11-5-6-14-24-19-9-3-4-10-20(19)27-21(24)15-16-12-13-23-18-8-2-1-7-17(16)18/h1-4,7-10,12-13,15H,5-6,11,14H2,(H,25,26)/b21-15-
InChIKeyUPRUSWUKJNQAIR-QNGOZBTKSA-N
MW376.48 g/mol
LogP5.40
Rot. Bonds6

About 5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid

5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid (PubChem CID 71608972) has the molecular formula C22H20N2O2S and a molecular weight of 376.48 g/mol. Its IUPAC name is 5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid
PubChem CID71608972
Molecular FormulaC22H20N2O2S
Molecular Weight376.48 g/mol
Exact Mass376.12
IUPAC Name5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid
SMILESO=C(O)CCCCN1/C(=C/c2ccnc3ccccc23)Sc2ccccc21
InChIInChI=1S/C22H20N2O2S/c25-22(26)11-5-6-14-24-19-9-3-4-10-20(19)27-21(24)15-16-12-13-23-18-8-2-1-7-17(16)18/h1-4,7-10,12-13,15H,5-6,11,14H2,(H,25,26)/b21-15-
InChIKeyUPRUSWUKJNQAIR-QNGOZBTKSA-N
XLogP5.40
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.48
LogP ≤ 55.40
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 5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid?
The IUPAC name of 5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid (CID 71608972) is 5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid.
What is the SMILES notation for 5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid?
The canonical SMILES for 5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid is O=C(O)CCCCN1/C(=C/c2ccnc3ccccc23)Sc2ccccc21.
What is the InChIKey of 5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid?
The InChIKey is UPRUSWUKJNQAIR-QNGOZBTKSA-N. The full InChI is InChI=1S/C22H20N2O2S/c25-22(26)11-5-6-14-24-19-9-3-4-10-20(19)27-21(24)15-16-12-13-23-18-8-2-1-7-17(16)18/h1-4,7-10,12-13,15H,5-6,11,14H2,(H,25,26)/b21-15-.
What are the key properties of 5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid?
5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid has a molecular weight of 376.48 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z)-2-(quinolin-4-ylmethylidene)-1,3-benzothiazol-3-yl]pentanoic acid is sourced from PubChem (CID 71608972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).