N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfonylpropanamide

C15H18ClFN3O4S2+ — CID 123916039

IUPACN-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfonylpropanamide
SMILESCCN(C(=O)C(C)CS(C)(=O)=O)c1sc(-c2cc(F)c[n+](O)c2)nc1Cl
InChIInChI=1S/C15H18ClFN3O4S2/c1-4-20(14(21)9(2)8-26(3,23)24)15-12(16)18-13(25-15)10-5-11(17)7-19(22)6-10/h5-7,9,22H,4,8H2,1-3H3/q+1
InChIKeyGFVIGKUIHPCTFX-UHFFFAOYSA-N
MW422.91 g/mol
LogP2.16
Rot. Bonds6

About N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfonylpropanamide

N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfonylpropanamide (PubChem CID 123916039) has the molecular formula C15H18ClFN3O4S2+ and a molecular weight of 422.91 g/mol. Its IUPAC name is N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfonylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfonylpropanamide
PubChem CID123916039
Molecular FormulaC15H18ClFN3O4S2+
Molecular Weight422.91 g/mol
Exact Mass422.04
IUPAC NameN-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfonylpropanamide
SMILESCCN(C(=O)C(C)CS(C)(=O)=O)c1sc(-c2cc(F)c[n+](O)c2)nc1Cl
InChIInChI=1S/C15H18ClFN3O4S2/c1-4-20(14(21)9(2)8-26(3,23)24)15-12(16)18-13(25-15)10-5-11(17)7-19(22)6-10/h5-7,9,22H,4,8H2,1-3H3/q+1
InChIKeyGFVIGKUIHPCTFX-UHFFFAOYSA-N
XLogP2.16
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2,2-dimethyl-3-methylsulfonylpropanamide
CID 59580401
N-[4-chloro-2-(3-pyridinyl)-5-thiazolyl]-N-ethyl-3-(methylsulfonyl)propanamide
CID 59580414
N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N-methyl-3-methylsulfanylpropanamide
CID 59580433
N-[4-fluoro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N,2-dimethyl-3-methylsulfinylpropanamide
CID 59580438
tert-butyl N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methylcarbamate
CID 59580439
N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanylpropanamide
CID 59580453
N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-ethyl-3-methylsulfanylpropanamide
CID 59580458
N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N,2-dimethyl-3-methylsulfanylpropanamide
CID 59580461
N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-3-methylsulfinylpropanamide
CID 59580472
N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-3-methylsulfanyl-N-(3-methylsulfanylpropanoyl)propanamide
CID 59580477
N-ethyl-N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-3-methylsulfanylbutanamide
CID 59580481
N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-N,2-dimethylpropanamide
CID 59580501

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfonylpropanamide?
The IUPAC name of N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfonylpropanamide (CID 123916039) is N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfonylpropanamide.
What is the SMILES notation for N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfonylpropanamide?
The canonical SMILES for N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfonylpropanamide is CCN(C(=O)C(C)CS(C)(=O)=O)c1sc(-c2cc(F)c[n+](O)c2)nc1Cl.
What is the InChIKey of N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfonylpropanamide?
The InChIKey is GFVIGKUIHPCTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFN3O4S2/c1-4-20(14(21)9(2)8-26(3,23)24)15-12(16)18-13(25-15)10-5-11(17)7-19(22)6-10/h5-7,9,22H,4,8H2,1-3H3/q+1.
What are the key properties of N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfonylpropanamide?
N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfonylpropanamide has a molecular weight of 422.91 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfonylpropanamide is sourced from PubChem (CID 123916039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).