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

C16H12ClFN4OS — CID 11501429

IUPACN-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]but-3-enamide
SMILESC=CCC(=O)Nc1nc2ccc(Nc3ccc(Cl)cc3F)nc2s1
InChIInChI=1S/C16H12ClFN4OS/c1-2-3-14(23)22-16-20-12-6-7-13(21-15(12)24-16)19-11-5-4-9(17)8-10(11)18/h2,4-8H,1,3H2,(H,19,21)(H,20,22,23)
InChIKeyNSOKFPLUIYMGKP-UHFFFAOYSA-N
MW362.82 g/mol
LogP4.74
Rot. Bonds5

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

N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]but-3-enamide (PubChem CID 11501429) has the molecular formula C16H12ClFN4OS and a molecular weight of 362.82 g/mol. Its IUPAC name is N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]but-3-enamide.

Molecular Properties

Compound NameN-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]but-3-enamide
PubChem CID11501429
Molecular FormulaC16H12ClFN4OS
Molecular Weight362.82 g/mol
Exact Mass362.04
IUPAC NameN-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]but-3-enamide
SMILESC=CCC(=O)Nc1nc2ccc(Nc3ccc(Cl)cc3F)nc2s1
InChIInChI=1S/C16H12ClFN4OS/c1-2-3-14(23)22-16-20-12-6-7-13(21-15(12)24-16)19-11-5-4-9(17)8-10(11)18/h2,4-8H,1,3H2,(H,19,21)(H,20,22,23)
InChIKeyNSOKFPLUIYMGKP-UHFFFAOYSA-N
XLogP4.74
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]but-3-enamide?
The IUPAC name of N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]but-3-enamide (CID 11501429) is N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]but-3-enamide.
What is the SMILES notation for N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]but-3-enamide?
The canonical SMILES for N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]but-3-enamide is C=CCC(=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]but-3-enamide?
The InChIKey is NSOKFPLUIYMGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClFN4OS/c1-2-3-14(23)22-16-20-12-6-7-13(21-15(12)24-16)19-11-5-4-9(17)8-10(11)18/h2,4-8H,1,3H2,(H,19,21)(H,20,22,23).
What are the key properties of N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]but-3-enamide?
N-[5-(4-chloro-2-fluoroanilino)-[1,3]thiazolo[5,4-b]pyridin-2-yl]but-3-enamide has a molecular weight of 362.82 g/mol, XLogP of 4.74, 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]but-3-enamide is sourced from PubChem (CID 11501429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).