N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanylpropanamide

C13H13ClFN3OS2 — CID 59580453

IUPACN-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanylpropanamide
SMILESCSCC(C)C(=O)Nc1sc(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C13H13ClFN3OS2/c1-7(6-20-2)11(19)18-13-10(14)17-12(21-13)8-3-9(15)5-16-4-8/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyVFUCNUCVBOKYEH-UHFFFAOYSA-N
MW345.85 g/mol
LogP3.94
Rot. Bonds5

About N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanylpropanamide

N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanylpropanamide (PubChem CID 59580453) has the molecular formula C13H13ClFN3OS2 and a molecular weight of 345.85 g/mol. Its IUPAC name is N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanylpropanamide
PubChem CID59580453
Molecular FormulaC13H13ClFN3OS2
Molecular Weight345.85 g/mol
Exact Mass345.02
IUPAC NameN-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanylpropanamide
SMILESCSCC(C)C(=O)Nc1sc(-c2cncc(F)c2)nc1Cl
InChIInChI=1S/C13H13ClFN3OS2/c1-7(6-20-2)11(19)18-13-10(14)17-12(21-13)8-3-9(15)5-16-4-8/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyVFUCNUCVBOKYEH-UHFFFAOYSA-N
XLogP3.94
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanylpropanamide?
The IUPAC name of N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanylpropanamide (CID 59580453) is N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanylpropanamide is CSCC(C)C(=O)Nc1sc(-c2cncc(F)c2)nc1Cl.
What is the InChIKey of N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanylpropanamide?
The InChIKey is VFUCNUCVBOKYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3OS2/c1-7(6-20-2)11(19)18-13-10(14)17-12(21-13)8-3-9(15)5-16-4-8/h3-5,7H,6H2,1-2H3,(H,18,19).
What are the key properties of N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanylpropanamide?
N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanylpropanamide has a molecular weight of 345.85 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 59580453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).