N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide

C13H14ClN3O3S2 — CID 118032538

IUPACN-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide
SMILESCN(C(=O)CCS(C)=O)c1sc(-c2ccc[n+]([O-])c2)nc1Cl
InChIInChI=1S/C13H14ClN3O3S2/c1-16(10(18)5-7-22(2)20)13-11(14)15-12(21-13)9-4-3-6-17(19)8-9/h3-4,6,8H,5,7H2,1-2H3
InChIKeyZZSJKZPEBBATEM-UHFFFAOYSA-N
MW359.86 g/mol
LogP1.83
Rot. Bonds5

About N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide

N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide (PubChem CID 118032538) has the molecular formula C13H14ClN3O3S2 and a molecular weight of 359.86 g/mol. Its IUPAC name is N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide
PubChem CID118032538
Molecular FormulaC13H14ClN3O3S2
Molecular Weight359.86 g/mol
Exact Mass359.02
IUPAC NameN-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide
SMILESCN(C(=O)CCS(C)=O)c1sc(-c2ccc[n+]([O-])c2)nc1Cl
InChIInChI=1S/C13H14ClN3O3S2/c1-16(10(18)5-7-22(2)20)13-11(14)15-12(21-13)9-4-3-6-17(19)8-9/h3-4,6,8H,5,7H2,1-2H3
InChIKeyZZSJKZPEBBATEM-UHFFFAOYSA-N
XLogP1.83
TPSA77.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-(4,4,4-trifluorobutylsulfinyl)propanamide
CID 118043600
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethyl-3-methylsulfinylpropanamide;ethane
CID 167458064
N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-3-methylsulfanylpropanethioamide
CID 118032556
N-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide
CID 118032569
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N,2,2-trimethyl-3-methylsulfinylpropanamide
CID 59580590
N-[4-chloro-2-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-ethylpropanamide
CID 118032620
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-methyl-2-sulfanylacetamide
CID 89012295
N-[3-chloro-1-(1-hydroxypyridin-1-ium-3-yl)pyrazol-4-yl]-N-methyl-3-methylsulfinylpropanamide
CID 123292036
N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfonylpropanamide
CID 59580718
N-[3-chloro-1-(1-oxidopyridin-1-ium-3-yl)pyrazol-4-yl]-3-[(2,2-difluorocyclopropyl)methylsulfinyl]-N-methylpropanamide
CID 118022188
N-ethyl-N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-3-methylsulfinylpropanamide
CID 59580834
N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonyl-N-prop-2-ynylpropanamide
CID 123283970

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide?
The IUPAC name of N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide (CID 118032538) is N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide.
What is the SMILES notation for N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide?
The canonical SMILES for N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide is CN(C(=O)CCS(C)=O)c1sc(-c2ccc[n+]([O-])c2)nc1Cl.
What is the InChIKey of N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide?
The InChIKey is ZZSJKZPEBBATEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S2/c1-16(10(18)5-7-22(2)20)13-11(14)15-12(21-13)9-4-3-6-17(19)8-9/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide?
N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide has a molecular weight of 359.86 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide is sourced from PubChem (CID 118032538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).