7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide

C17H15BrFN3O2S — CID 143922207

IUPAC7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide
SMILESCCCONC(=O)c1ccc2cnsc2c1Nc1ccc(Br)cc1F
InChIInChI=1S/C17H15BrFN3O2S/c1-2-7-24-22-17(23)12-5-3-10-9-20-25-16(10)15(12)21-14-6-4-11(18)8-13(14)19/h3-6,8-9,21H,2,7H2,1H3,(H,22,23)
InChIKeySDOJRJJMZBPYDD-UHFFFAOYSA-N
MW424.30 g/mol
LogP5.01
Rot. Bonds6

About 7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide

7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide (PubChem CID 143922207) has the molecular formula C17H15BrFN3O2S and a molecular weight of 424.30 g/mol. Its IUPAC name is 7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide
PubChem CID143922207
Molecular FormulaC17H15BrFN3O2S
Molecular Weight424.30 g/mol
Exact Mass423.01
IUPAC Name7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide
SMILESCCCONC(=O)c1ccc2cnsc2c1Nc1ccc(Br)cc1F
InChIInChI=1S/C17H15BrFN3O2S/c1-2-7-24-22-17(23)12-5-3-10-9-20-25-16(10)15(12)21-14-6-4-11(18)8-13(14)19/h3-6,8-9,21H,2,7H2,1H3,(H,22,23)
InChIKeySDOJRJJMZBPYDD-UHFFFAOYSA-N
XLogP5.01
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.30
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(2-fluoro-4-methylsulfanylanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide
CID 143922188
7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxamide
CID 143922211
7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid
CID 67083711
4-(4-bromo-2-fluoroanilino)-5-fluoro-6-oxo-N-propoxy-1H-pyridine-3-carboxamide
CID 87855012
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-7-(2-fluoro-4-methylanilino)-1,2-benzothiazole-6-carboxamide
CID 90959642
4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide
CID 88913019
2-bromo-5-(2-fluoro-4-methylanilino)-N-propoxypyridine-4-carboxamide
CID 143220419
N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide
CID 91321951
4-(4-bromo-2-fluoroanilino)-N-ethoxy-1,5-dimethyl-6-oxopyridine-3-carboxamide
CID 11395411
2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide
CID 155220776
3,4-difluoro-2-(2-fluoro-4-propylanilino)-N-(2-hydroxyethoxy)benzamide
CID 10126260
N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide
CID 86656247

Frequently Asked Questions

What is the IUPAC name of 7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide?
The IUPAC name of 7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide (CID 143922207) is 7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide.
What is the SMILES notation for 7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide?
The canonical SMILES for 7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide is CCCONC(=O)c1ccc2cnsc2c1Nc1ccc(Br)cc1F.
What is the InChIKey of 7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide?
The InChIKey is SDOJRJJMZBPYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrFN3O2S/c1-2-7-24-22-17(23)12-5-3-10-9-20-25-16(10)15(12)21-14-6-4-11(18)8-13(14)19/h3-6,8-9,21H,2,7H2,1H3,(H,22,23).
What are the key properties of 7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide?
7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide has a molecular weight of 424.30 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide is sourced from PubChem (CID 143922207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).