3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid

C20H15N3O3S — CID 91898692

IUPAC3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid
SMILESCC(/N=N/c1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C20H15N3O3S/c1-12(22-23-20-21-15-7-2-3-8-18(15)27-20)16-9-10-17(26-16)13-5-4-6-14(11-13)19(24)25/h2-12H,1H3,(H,24,25)/b23-22+
InChIKeyVXBRZBNJAKCQTI-GHVJWSGMSA-N
MW377.43 g/mol
LogP6.10
Rot. Bonds5

About 3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid

3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid (PubChem CID 91898692) has the molecular formula C20H15N3O3S and a molecular weight of 377.43 g/mol. Its IUPAC name is 3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid
PubChem CID91898692
Molecular FormulaC20H15N3O3S
Molecular Weight377.43 g/mol
Exact Mass377.08
IUPAC Name3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid
SMILESCC(/N=N/c1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)c2)o1
InChIInChI=1S/C20H15N3O3S/c1-12(22-23-20-21-15-7-2-3-8-18(15)27-20)16-9-10-17(26-16)13-5-4-6-14(11-13)19(24)25/h2-12H,1H3,(H,24,25)/b23-22+
InChIKeyVXBRZBNJAKCQTI-GHVJWSGMSA-N
XLogP6.10
TPSA88.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.43
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 91898688
N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]phenyl]sulfonyl-3-phenylpropanamide
CID 91001098
2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid
CID 91898691
6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid
CID 91898700
N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]-4-chlorophenyl]sulfonylacetamide
CID 90723709
5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 90868489
3-[5-[(1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 1492413
3-[5-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 7243069
3-[5-[(E)-(6,7-dimethyl-1-oxo-[1,3]thiazolo[3,2-a]benzimidazol-2-ylidene)methyl]furan-2-yl]benzoic acid
CID 5286716
3-(2-methyl-1,3-thiazol-5-yl)benzoic acid
CID 68846285
3-[5-[(E)-[(5-phenyl-1,3-thiazol-2-yl)hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 73350572
3-[5-(carboxymethyl)furan-2-yl]benzoic acid
CID 84756413

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid?
The IUPAC name of 3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid (CID 91898692) is 3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid is CC(/N=N/c1nc2ccccc2s1)c1ccc(-c2cccc(C(=O)O)c2)o1.
What is the InChIKey of 3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid?
The InChIKey is VXBRZBNJAKCQTI-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H15N3O3S/c1-12(22-23-20-21-15-7-2-3-8-18(15)27-20)16-9-10-17(26-16)13-5-4-6-14(11-13)19(24)25/h2-12H,1H3,(H,24,25)/b23-22+.
What are the key properties of 3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid?
3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid has a molecular weight of 377.43 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid is sourced from PubChem (CID 91898692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).