N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide

C17H14ClFN4OS — CID 11639442

IUPACN-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide
SMILESC=C(C)CC(=O)Nc1nc2ccc(Nc3ccc(Cl)cc3F)nc2s1
InChIInChI=1S/C17H14ClFN4OS/c1-9(2)7-15(24)23-17-21-13-5-6-14(22-16(13)25-17)20-12-4-3-10(18)8-11(12)19/h3-6,8H,1,7H2,2H3,(H,20,22)(H,21,23,24)
InChIKeyZJFMYUMRAXWWII-UHFFFAOYSA-N
MW376.84 g/mol
LogP5.13
Rot. Bonds5

About N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide

N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide (PubChem CID 11639442) has the molecular formula C17H14ClFN4OS and a molecular weight of 376.84 g/mol. Its IUPAC name is N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide.

Molecular Properties

Compound NameN-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide
PubChem CID11639442
Molecular FormulaC17H14ClFN4OS
Molecular Weight376.84 g/mol
Exact Mass376.06
IUPAC NameN-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide
SMILESC=C(C)CC(=O)Nc1nc2ccc(Nc3ccc(Cl)cc3F)nc2s1
InChIInChI=1S/C17H14ClFN4OS/c1-9(2)7-15(24)23-17-21-13-5-6-14(22-16(13)25-17)20-12-4-3-10(18)8-11(12)19/h3-6,8H,1,7H2,2H3,(H,20,22)(H,21,23,24)
InChIKeyZJFMYUMRAXWWII-UHFFFAOYSA-N
XLogP5.13
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.84
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(4-chloroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-cyclopentylpropanamide
CID 11625503
[4-chloro-2-fluoro-5-[[2-(propanoylamino)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]phenyl]carbamic acid
CID 87446414
1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(cyclopropylmethyl)urea
CID 87892605
2-N-(4-chloro-2-fluorophenyl)-6-methoxypyridine-2,5-diamine
CID 54954761
N-[5-(3-amino-4-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]cyclopropanecarboxamide
CID 86646062
N-[5-(5-amino-2-chloro-4-fluorophenoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]propanamide
CID 86646047
1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea
CID 87893260
N-(6-chloro-1,3-benzothiazol-2-yl)-2-(4-fluorophenyl)acetamide
CID 2109067
6-(4-chloro-2-fluoroanilino)pyridine-3-carboxylic acid
CID 54954335
1-N-(2,5-difluoro-4-methylphenyl)-1-N'-(5-methyl-[1,3]thiazolo[5,4-b]pyridin-2-yl)ethene-1,1-diamine
CID 153362567
N-(4-chloro-2-fluorophenyl)acetamide;hydrochloride
CID 142696618
methyl 6-(4-chloro-2-fluoroanilino)pyrazine-2-carboxylate
CID 66451231

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide?
The IUPAC name of N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide (CID 11639442) is N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide.
What is the SMILES notation for N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide?
The canonical SMILES for N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide is C=C(C)CC(=O)Nc1nc2ccc(Nc3ccc(Cl)cc3F)nc2s1.
What is the InChIKey of N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide?
The InChIKey is ZJFMYUMRAXWWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4OS/c1-9(2)7-15(24)23-17-21-13-5-6-14(22-16(13)25-17)20-12-4-3-10(18)8-11(12)19/h3-6,8H,1,7H2,2H3,(H,20,22)(H,21,23,24).
What are the key properties of N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide?
N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide has a molecular weight of 376.84 g/mol, XLogP of 5.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-methylbut-3-enamide is sourced from PubChem (CID 11639442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).