6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid

C20H15N5O2S — CID 91898700

IUPAC6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid
SMILESCC(/N=N/c1nc2ccccc2s1)c1cccc(-c2cncc(C(=O)O)n2)c1
InChIInChI=1S/C20H15N5O2S/c1-12(24-25-20-23-15-7-2-3-8-18(15)28-20)13-5-4-6-14(9-13)16-10-21-11-17(22-16)19(26)27/h2-12H,1H3,(H,26,27)/b25-24+
InChIKeyRVBDDRFTOKSNHT-OCOZRVBESA-N
MW389.44 g/mol
LogP5.30
Rot. Bonds5

About 6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid

6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid (PubChem CID 91898700) has the molecular formula C20H15N5O2S and a molecular weight of 389.44 g/mol. Its IUPAC name is 6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid
PubChem CID91898700
Molecular FormulaC20H15N5O2S
Molecular Weight389.44 g/mol
Exact Mass389.09
IUPAC Name6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid
SMILESCC(/N=N/c1nc2ccccc2s1)c1cccc(-c2cncc(C(=O)O)n2)c1
InChIInChI=1S/C20H15N5O2S/c1-12(24-25-20-23-15-7-2-3-8-18(15)28-20)13-5-4-6-14(9-13)16-10-21-11-17(22-16)19(26)27/h2-12H,1H3,(H,26,27)/b25-24+
InChIKeyRVBDDRFTOKSNHT-OCOZRVBESA-N
XLogP5.30
TPSA100.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.44
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzoic acid
CID 91898692
5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]benzene-1,3-dicarboxylic acid
CID 91898688
6-(3-phenylphenyl)pyrazine-2-carboxylic acid
CID 58774790
5-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 90868489
N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]phenyl]sulfonyl-3-phenylpropanamide
CID 91001098
1,3-benzothiazol-2-yl-[phenyl(pyridin-2-yl)methyl]diazene
CID 91896126
6-[4-(1-ethoxyethyl)phenyl]pyrazine-2-carboxylic acid
CID 77079497
6-(3-propan-2-ylphenoxy)pyrazine-2-carboxylic acid
CID 66457073
N-[3-[5-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]furan-2-yl]-4-chlorophenyl]sulfonylacetamide
CID 90723709
6-(4-chlorophenyl)pyrazine-2-carboxylic acid
CID 83850719
2-chloro-5-[5-[1-[(6-chloro-1,3-benzothiazol-2-yl)diazenyl]ethyl]furan-2-yl]benzoic acid
CID 91898691
N-methyl-6-[4-[[(1R)-1-phenylethyl]amino]quinazolin-6-yl]pyrazine-2-carboxamide
CID 164556450

Frequently Asked Questions

What is the IUPAC name of 6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid?
The IUPAC name of 6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid (CID 91898700) is 6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid is CC(/N=N/c1nc2ccccc2s1)c1cccc(-c2cncc(C(=O)O)n2)c1.
What is the InChIKey of 6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid?
The InChIKey is RVBDDRFTOKSNHT-OCOZRVBESA-N. The full InChI is InChI=1S/C20H15N5O2S/c1-12(24-25-20-23-15-7-2-3-8-18(15)28-20)13-5-4-6-14(9-13)16-10-21-11-17(22-16)19(26)27/h2-12H,1H3,(H,26,27)/b25-24+.
What are the key properties of 6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid?
6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid has a molecular weight of 389.44 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[1-(1,3-benzothiazol-2-yldiazenyl)ethyl]phenyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 91898700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).