2-[(3,7-difluoro-1H-indole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid

C17H9F2N3O3S — CID 166127540

IUPAC2-[(3,7-difluoro-1H-indole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NC(=O)c3[nH]c4c(F)cccc4c3F)sc2c1
InChIInChI=1S/C17H9F2N3O3S/c18-9-3-1-2-8-12(19)14(21-13(8)9)15(23)22-17-20-10-5-4-7(16(24)25)6-11(10)26-17/h1-6,21H,(H,24,25)(H,20,22,23)
InChIKeyGFHCNYLWQACQAB-UHFFFAOYSA-N
MW373.34 g/mol
LogP4.01
Rot. Bonds3

About 2-[(3,7-difluoro-1H-indole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid

2-[(3,7-difluoro-1H-indole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 166127540) has the molecular formula C17H9F2N3O3S and a molecular weight of 373.34 g/mol. Its IUPAC name is 2-[(3,7-difluoro-1H-indole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[(3,7-difluoro-1H-indole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
PubChem CID166127540
Molecular FormulaC17H9F2N3O3S
Molecular Weight373.34 g/mol
Exact Mass373.03
IUPAC Name2-[(3,7-difluoro-1H-indole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid
SMILESO=C(O)c1ccc2nc(NC(=O)c3[nH]c4c(F)cccc4c3F)sc2c1
InChIInChI=1S/C17H9F2N3O3S/c18-9-3-1-2-8-12(19)14(21-13(8)9)15(23)22-17-20-10-5-4-7(16(24)25)6-11(10)26-17/h1-6,21H,(H,24,25)(H,20,22,23)
InChIKeyGFHCNYLWQACQAB-UHFFFAOYSA-N
XLogP4.01
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,7-difluoro-1H-indole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[(3,7-difluoro-1H-indole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid (CID 166127540) is 2-[(3,7-difluoro-1H-indole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[(3,7-difluoro-1H-indole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[(3,7-difluoro-1H-indole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid is O=C(O)c1ccc2nc(NC(=O)c3[nH]c4c(F)cccc4c3F)sc2c1.
What is the InChIKey of 2-[(3,7-difluoro-1H-indole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is GFHCNYLWQACQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F2N3O3S/c18-9-3-1-2-8-12(19)14(21-13(8)9)15(23)22-17-20-10-5-4-7(16(24)25)6-11(10)26-17/h1-6,21H,(H,24,25)(H,20,22,23).
What are the key properties of 2-[(3,7-difluoro-1H-indole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid?
2-[(3,7-difluoro-1H-indole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 373.34 g/mol, XLogP of 4.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,7-difluoro-1H-indole-2-carbonyl)amino]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 166127540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).