N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonyl-N-prop-2-ynylpropanamide

C16H17ClN3O4S2+ — CID 123283970

IUPACN-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonyl-N-prop-2-ynylpropanamide
SMILESC#CCN(C(=O)C(C)CS(C)(=O)=O)c1sc(-c2ccc[n+](O)c2)nc1Cl
InChIInChI=1S/C16H17ClN3O4S2/c1-4-7-20(15(21)11(2)10-26(3,23)24)16-13(17)18-14(25-16)12-6-5-8-19(22)9-12/h1,5-6,8-9,11,22H,7,10H2,2-3H3/q+1
InChIKeyRRUNPUXFPDXNRW-UHFFFAOYSA-N
MW414.92 g/mol
LogP1.64
Rot. Bonds6

About N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonyl-N-prop-2-ynylpropanamide

N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonyl-N-prop-2-ynylpropanamide (PubChem CID 123283970) has the molecular formula C16H17ClN3O4S2+ and a molecular weight of 414.92 g/mol. Its IUPAC name is N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonyl-N-prop-2-ynylpropanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonyl-N-prop-2-ynylpropanamide
PubChem CID123283970
Molecular FormulaC16H17ClN3O4S2+
Molecular Weight414.92 g/mol
Exact Mass414.03
IUPAC NameN-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonyl-N-prop-2-ynylpropanamide
SMILESC#CCN(C(=O)C(C)CS(C)(=O)=O)c1sc(-c2ccc[n+](O)c2)nc1Cl
InChIInChI=1S/C16H17ClN3O4S2/c1-4-7-20(15(21)11(2)10-26(3,23)24)16-13(17)18-14(25-16)12-6-5-8-19(22)9-12/h1,5-6,8-9,11,22H,7,10H2,2-3H3/q+1
InChIKeyRRUNPUXFPDXNRW-UHFFFAOYSA-N
XLogP1.64
TPSA91.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.92
LogP ≤ 51.64
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
N-[4-chloro-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-5-yl]-N,2-dimethyl-3-methylsulfonylpropanamide
CID 59580761
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-(5-fluoro-1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfinylpropanamide
CID 118032569
N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-3-methylsulfanyl-N-prop-2-ynylpropanamide
CID 118024063
2-(4-chlorophenyl)-N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylpropanamide
CID 59580579
N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-methyl-3-methylsulfinylpropanamide
CID 118032538
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-methyl-3-pyridinyl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfanylpropanamide
CID 118944645
N-[2-(5-fluoro-3-pyridinyl)-4-methyl-1,3-thiazol-5-yl]-2-methyl-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanamide
CID 118029824
N-[(2,3-dichlorophenyl)methyl]-N,2-dimethyl-3-methylsulfonylpropanamide
CID 122144545
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-3-methylsulfanylbutanehydrazide
CID 118944679

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonyl-N-prop-2-ynylpropanamide?
The IUPAC name of 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) is N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonyl-N-prop-2-ynylpropanamide.
What is the SMILES notation for N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonyl-N-prop-2-ynylpropanamide?
The canonical SMILES for N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonyl-N-prop-2-ynylpropanamide is C#CCN(C(=O)C(C)CS(C)(=O)=O)c1sc(-c2ccc[n+](O)c2)nc1Cl.
What is the InChIKey of N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonyl-N-prop-2-ynylpropanamide?
The InChIKey is RRUNPUXFPDXNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN3O4S2/c1-4-7-20(15(21)11(2)10-26(3,23)24)16-13(17)18-14(25-16)12-6-5-8-19(22)9-12/h1,5-6,8-9,11,22H,7,10H2,2-3H3/q+1.
What are the key properties of N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonyl-N-prop-2-ynylpropanamide?
N-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonyl-N-prop-2-ynylpropanamide has a molecular weight of 414.92 g/mol, XLogP of 1.64, 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-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-2-methyl-3-methylsulfonyl-N-prop-2-ynylpropanamide is sourced from PubChem (CID 123283970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).