1-[2-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-ethyl-2-methylcyclopropyl]-2-(4,4,4-trifluorobutylsulfinylmethyl)butan-1-one

C23H29ClF3N2O3S2+ — CID 123916644

IUPAC1-[2-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-ethyl-2-methylcyclopropyl]-2-(4,4,4-trifluorobutylsulfinylmethyl)butan-1-one
SMILESCCC(CS(=O)CCCC(F)(F)F)C(=O)C1C(CC)C1(C)c1sc(-c2ccc[n+](O)c2)nc1Cl
InChIInChI=1S/C23H29ClF3N2O3S2/c1-4-14(13-34(32)11-7-9-23(25,26)27)18(30)17-16(5-2)22(17,3)19-20(24)28-21(33-19)15-8-6-10-29(31)12-15/h6,8,10,12,14,16-17,31H,4-5,7,9,11,13H2,1-3H3/q+1
InChIKeyGSWYWWIJOSRSTL-UHFFFAOYSA-N
MW538.08 g/mol
LogP5.59
Rot. Bonds11

About 1-[2-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-ethyl-2-methylcyclopropyl]-2-(4,4,4-trifluorobutylsulfinylmethyl)butan-1-one

1-[2-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-ethyl-2-methylcyclopropyl]-2-(4,4,4-trifluorobutylsulfinylmethyl)butan-1-one (PubChem CID 123916644) has the molecular formula C23H29ClF3N2O3S2+ and a molecular weight of 538.08 g/mol. Its IUPAC name is 1-[2-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-ethyl-2-methylcyclopropyl]-2-(4,4,4-trifluorobutylsulfinylmethyl)butan-1-one.

Molecular Properties

Compound Name1-[2-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-ethyl-2-methylcyclopropyl]-2-(4,4,4-trifluorobutylsulfinylmethyl)butan-1-one
PubChem CID123916644
Molecular FormulaC23H29ClF3N2O3S2+
Molecular Weight538.08 g/mol
Exact Mass537.13
IUPAC Name1-[2-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-ethyl-2-methylcyclopropyl]-2-(4,4,4-trifluorobutylsulfinylmethyl)butan-1-one
SMILESCCC(CS(=O)CCCC(F)(F)F)C(=O)C1C(CC)C1(C)c1sc(-c2ccc[n+](O)c2)nc1Cl
InChIInChI=1S/C23H29ClF3N2O3S2/c1-4-14(13-34(32)11-7-9-23(25,26)27)18(30)17-16(5-2)22(17,3)19-20(24)28-21(33-19)15-8-6-10-29(31)12-15/h6,8,10,12,14,16-17,31H,4-5,7,9,11,13H2,1-3H3/q+1
InChIKeyGSWYWWIJOSRSTL-UHFFFAOYSA-N
XLogP5.59
TPSA71.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.08
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-ethyl-2-methylcyclopropyl]-2-(4,4,4-trifluorobutylsulfinylmethyl)butan-1-one?
The IUPAC name of 1-[2-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-ethyl-2-methylcyclopropyl]-2-(4,4,4-trifluorobutylsulfinylmethyl)butan-1-one (CID 123916644) is 1-[2-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-ethyl-2-methylcyclopropyl]-2-(4,4,4-trifluorobutylsulfinylmethyl)butan-1-one.
What is the SMILES notation for 1-[2-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-ethyl-2-methylcyclopropyl]-2-(4,4,4-trifluorobutylsulfinylmethyl)butan-1-one?
The canonical SMILES for 1-[2-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-ethyl-2-methylcyclopropyl]-2-(4,4,4-trifluorobutylsulfinylmethyl)butan-1-one is CCC(CS(=O)CCCC(F)(F)F)C(=O)C1C(CC)C1(C)c1sc(-c2ccc[n+](O)c2)nc1Cl.
What is the InChIKey of 1-[2-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-ethyl-2-methylcyclopropyl]-2-(4,4,4-trifluorobutylsulfinylmethyl)butan-1-one?
The InChIKey is GSWYWWIJOSRSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClF3N2O3S2/c1-4-14(13-34(32)11-7-9-23(25,26)27)18(30)17-16(5-2)22(17,3)19-20(24)28-21(33-19)15-8-6-10-29(31)12-15/h6,8,10,12,14,16-17,31H,4-5,7,9,11,13H2,1-3H3/q+1.
What are the key properties of 1-[2-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-ethyl-2-methylcyclopropyl]-2-(4,4,4-trifluorobutylsulfinylmethyl)butan-1-one?
1-[2-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-ethyl-2-methylcyclopropyl]-2-(4,4,4-trifluorobutylsulfinylmethyl)butan-1-one has a molecular weight of 538.08 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-chloro-2-(1-hydroxypyridin-1-ium-3-yl)-1,3-thiazol-5-yl]-3-ethyl-2-methylcyclopropyl]-2-(4,4,4-trifluorobutylsulfinylmethyl)butan-1-one is sourced from PubChem (CID 123916644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).