4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide

C15H12BrFN4O3S — CID 88913019

IUPAC4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide
SMILESO=C(NOCCO)c1ncc2sncc2c1Nc1ccc(Br)cc1F
InChIInChI=1S/C15H12BrFN4O3S/c16-8-1-2-11(10(17)5-8)20-13-9-6-19-25-12(9)7-18-14(13)15(23)21-24-4-3-22/h1-2,5-7,20,22H,3-4H2,(H,21,23)
InChIKeySYJCDTWRQYYLOG-UHFFFAOYSA-N
MW427.26 g/mol
LogP2.99
Rot. Bonds6

About 4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide

4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide (PubChem CID 88913019) has the molecular formula C15H12BrFN4O3S and a molecular weight of 427.26 g/mol. Its IUPAC name is 4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide
PubChem CID88913019
Molecular FormulaC15H12BrFN4O3S
Molecular Weight427.26 g/mol
Exact Mass425.98
IUPAC Name4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide
SMILESO=C(NOCCO)c1ncc2sncc2c1Nc1ccc(Br)cc1F
InChIInChI=1S/C15H12BrFN4O3S/c16-8-1-2-11(10(17)5-8)20-13-9-6-19-25-12(9)7-18-14(13)15(23)21-24-4-3-22/h1-2,5-7,20,22H,3-4H2,(H,21,23)
InChIKeySYJCDTWRQYYLOG-UHFFFAOYSA-N
XLogP2.99
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.26
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)furo[3,2-c]pyridine-2-carboxamide
CID 25013474
7-(4-bromo-2-fluoroanilino)-N-propoxy-1,2-benzothiazole-6-carboxamide
CID 143922207
N-(2-ethenoxyethoxy)-4-(2-fluoro-4-iodoanilino)-1,2-benzothiazole-5-carboxamide
CID 86656247
4-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 44603081
4-(2-fluoro-4-methylanilino)-N-(2-hydroxyethoxy)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 143922220
N-(2-ethenoxyethoxy)-4-(4-ethyl-2-fluoroanilino)-1,2-benzothiazole-5-carboxamide
CID 91321951
2-(4-bromo-2-fluoroanilino)-5-(dimethylamino)-3-fluoro-N-(2-hydroxyethoxy)-4-(methylideneamino)benzamide
CID 155220776
6-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-3,3-dimethyl-1-oxo-2H-isoindole-5-carboxamide
CID 88942623
3-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-7-oxo-6H-thieno[2,3-d]pyridazine-2-carboxamide
CID 59703868
7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxamide
CID 143922211
4-(4-bromo-2-fluoroanilino)-5-fluoro-6-oxo-N-propoxy-1H-pyridine-3-carboxamide
CID 87855012
7-(4-bromo-2-fluoroanilino)-1,2-benzothiazole-6-carboxylic acid
CID 67083711

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide?
The IUPAC name of 4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide (CID 88913019) is 4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide.
What is the SMILES notation for 4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide?
The canonical SMILES for 4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide is O=C(NOCCO)c1ncc2sncc2c1Nc1ccc(Br)cc1F.
What is the InChIKey of 4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide?
The InChIKey is SYJCDTWRQYYLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFN4O3S/c16-8-1-2-11(10(17)5-8)20-13-9-6-19-25-12(9)7-18-14(13)15(23)21-24-4-3-22/h1-2,5-7,20,22H,3-4H2,(H,21,23).
What are the key properties of 4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide?
4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide has a molecular weight of 427.26 g/mol, XLogP of 2.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2-fluoroanilino)-N-(2-hydroxyethoxy)-[1,2]thiazolo[5,4-c]pyridine-5-carboxamide is sourced from PubChem (CID 88913019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).