N-[4-cyano-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-enamide

C12H7FN4OS — CID 59580631

IUPACN-[4-cyano-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1sc(-c2cncc(F)c2)nc1C#N
InChIInChI=1S/C12H7FN4OS/c1-2-10(18)17-12-9(4-14)16-11(19-12)7-3-8(13)6-15-5-7/h2-3,5-6H,1H2,(H,17,18)
InChIKeyCOCMHAMNHUJZQT-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.34
Rot. Bonds3

About N-[4-cyano-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-enamide

N-[4-cyano-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-enamide (PubChem CID 59580631) has the molecular formula C12H7FN4OS and a molecular weight of 274.28 g/mol. Its IUPAC name is N-[4-cyano-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-cyano-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-enamide
PubChem CID59580631
Molecular FormulaC12H7FN4OS
Molecular Weight274.28 g/mol
Exact Mass274.03
IUPAC NameN-[4-cyano-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-enamide
SMILESC=CC(=O)Nc1sc(-c2cncc(F)c2)nc1C#N
InChIInChI=1S/C12H7FN4OS/c1-2-10(18)17-12-9(4-14)16-11(19-12)7-3-8(13)6-15-5-7/h2-3,5-6H,1H2,(H,17,18)
InChIKeyCOCMHAMNHUJZQT-UHFFFAOYSA-N
XLogP2.34
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-enamide?
The IUPAC name of N-[4-cyano-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-enamide (CID 59580631) is N-[4-cyano-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-enamide.
What is the SMILES notation for N-[4-cyano-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-enamide?
The canonical SMILES for N-[4-cyano-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-enamide is C=CC(=O)Nc1sc(-c2cncc(F)c2)nc1C#N.
What is the InChIKey of N-[4-cyano-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-enamide?
The InChIKey is COCMHAMNHUJZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7FN4OS/c1-2-10(18)17-12-9(4-14)16-11(19-12)7-3-8(13)6-15-5-7/h2-3,5-6H,1H2,(H,17,18).
What are the key properties of N-[4-cyano-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-enamide?
N-[4-cyano-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-enamide has a molecular weight of 274.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]prop-2-enamide is sourced from PubChem (CID 59580631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).