2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid

C21H13N5O2S2 — CID 18707826

IUPAC2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(Sc3nnc(-c4ccccn4)n3-c3ccccc3)sc2c1
InChIInChI=1S/C21H13N5O2S2/c27-19(28)13-9-10-15-17(12-13)29-21(23-15)30-20-25-24-18(16-8-4-5-11-22-16)26(20)14-6-2-1-3-7-14/h1-12H,(H,27,28)
InChIKeyGWKSYJQTAQMAOT-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.79
Rot. Bonds5

About 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid

2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 18707826) has the molecular formula C21H13N5O2S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid
PubChem CID18707826
Molecular FormulaC21H13N5O2S2
Molecular Weight431.50 g/mol
Exact Mass431.05
IUPAC Name2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(Sc3nnc(-c4ccccn4)n3-c3ccccc3)sc2c1
InChIInChI=1S/C21H13N5O2S2/c27-19(28)13-9-10-15-17(12-13)29-21(23-15)30-20-25-24-18(16-8-4-5-11-22-16)26(20)14-6-2-1-3-7-14/h1-12H,(H,27,28)
InChIKeyGWKSYJQTAQMAOT-UHFFFAOYSA-N
XLogP4.79
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[4-(2-Methyl-imidazo[1,2-a]pyridin-3-yl)-thiazol-2-ylamino]-benzoic acid
CID 697299
1-Ethyl-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole-5-carboxylic acid
CID 2123745
3-Imidazo[2,1-b][1,3]benzothiazol-2-ylbenzoic acid
CID 12926145
Methyl 2-[4-[1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylate
CID 127041444
2-[4-[1-[1-(Thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-1-yl]-1,3-benzothiazole-6-carboxylic acid
CID 127041445
CID 6602956
CID 6602956
2-[(4-Benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethylbenzimidazole-5-carboxylic acid
CID 2104762
2-(4-Fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-7-carboxylic acid
CID 20887161
2-[(1,3-Diaminopyrrolo[3,2-f]quinazolin-7-yl)methyl]-1,3-benzothiazole-6-carboxylic acid
CID 172461448
Methyl 2-phenyl-4-hydroimidazo[2,1-b]benzothiazole-7-carboxylate
CID 674312
2-(2,4-Dimethylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxylic acid
CID 6623281
2-(4-Ethylphenyl)imidazo[2,1-b][1,3]benzothiazole-7-carboxylic acid
CID 20887135

Frequently Asked Questions

What is the IUPAC name of 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid (CID 18707826) is 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(Sc3nnc(-c4ccccn4)n3-c3ccccc3)sc2c1.
What is the InChIKey of 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is GWKSYJQTAQMAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O2S2/c27-19(28)13-9-10-15-17(12-13)29-21(23-15)30-20-25-24-18(16-8-4-5-11-22-16)26(20)14-6-2-1-3-7-14/h1-12H,(H,27,28).
What are the key properties of 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid?
2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 431.50 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-phenyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 18707826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).