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

C14H16ClN3OS3 — CID 118032556

IUPACN-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-3-methylsulfanylpropanethioamide
SMILESCCN(C(=S)CCSC)c1sc(-c2ccc[n+]([O-])c2)nc1Cl
InChIInChI=1S/C14H16ClN3OS3/c1-3-18(11(20)6-8-21-2)14-12(15)16-13(22-14)10-5-4-7-17(19)9-10/h4-5,7,9H,3,6,8H2,1-2H3
InChIKeyOEPCACDTOZJGRE-UHFFFAOYSA-N
MW373.96 g/mol
LogP4.00
Rot. Bonds6

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

N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-3-methylsulfanylpropanethioamide (PubChem CID 118032556) has the molecular formula C14H16ClN3OS3 and a molecular weight of 373.96 g/mol. Its IUPAC name is N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-3-methylsulfanylpropanethioamide.

Molecular Properties

Compound NameN-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-3-methylsulfanylpropanethioamide
PubChem CID118032556
Molecular FormulaC14H16ClN3OS3
Molecular Weight373.96 g/mol
Exact Mass373.01
IUPAC NameN-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-3-methylsulfanylpropanethioamide
SMILESCCN(C(=S)CCSC)c1sc(-c2ccc[n+]([O-])c2)nc1Cl
InChIInChI=1S/C14H16ClN3OS3/c1-3-18(11(20)6-8-21-2)14-12(15)16-13(22-14)10-5-4-7-17(19)9-10/h4-5,7,9H,3,6,8H2,1-2H3
InChIKeyOEPCACDTOZJGRE-UHFFFAOYSA-N
XLogP4.00
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.96
LogP ≤ 54.00
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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-(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-ethylprop-2-enamide
CID 59580463
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-(5-methyl-3-pyridinyl)-1,3-thiazol-5-yl]-N-ethyl-2-methyl-3-methylsulfanylpropanamide
CID 118944645
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethyl-2-methylidenebutanamide
CID 59580612
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethyl-3-methylsulfinylpropanamide;ethane
CID 167458064
N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethyl-2-pyridin-4-ylacetamide
CID 59580699
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
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
2-(4-chlorophenyl)-N-(4-chloro-2-pyridin-3-yl-1,3-thiazol-5-yl)-N-ethylpropanamide
CID 59580579
N-[4-chloro-2-(5-fluoro-1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-(4,4-difluoropentylsulfanyl)-N-ethylpropanamide
CID 118043606

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-ethyl-3-methylsulfanylpropanethioamide?
The IUPAC name of N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-3-methylsulfanylpropanethioamide (CID 118032556) is N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-3-methylsulfanylpropanethioamide.
What is the SMILES notation for N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-3-methylsulfanylpropanethioamide?
The canonical SMILES for N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-3-methylsulfanylpropanethioamide is CCN(C(=S)CCSC)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-ethyl-3-methylsulfanylpropanethioamide?
The InChIKey is OEPCACDTOZJGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3OS3/c1-3-18(11(20)6-8-21-2)14-12(15)16-13(22-14)10-5-4-7-17(19)9-10/h4-5,7,9H,3,6,8H2,1-2H3.
What are the key properties of N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-3-methylsulfanylpropanethioamide?
N-[4-chloro-2-(1-oxidopyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-N-ethyl-3-methylsulfanylpropanethioamide has a molecular weight of 373.96 g/mol, XLogP of 4.00, 6 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-ethyl-3-methylsulfanylpropanethioamide is sourced from PubChem (CID 118032556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).