[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate

C24H27F3N3O5S+ — CID 53241706

IUPAC[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2cc[n+](COC(C)=O)cc21
InChIInChI=1S/C24H27F3N3O5S/c1-4-5-9-30-19-12-29(14-35-16(3)32)10-8-21(19)36-23(30)28-22(33)18-11-17(24(25,26)27)6-7-20(18)34-13-15(2)31/h6-8,10-12,15,31H,4-5,9,13-14H2,1-3H3/q+1/b28-23-/t15-/m0/s1
InChIKeyUVULTNHLXDGVID-LFEVUTNSSA-N
MW526.56 g/mol
LogP3.83
Rot. Bonds9

About [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate

[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate (PubChem CID 53241706) has the molecular formula C24H27F3N3O5S+ and a molecular weight of 526.56 g/mol. Its IUPAC name is [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate.

Molecular Properties

Compound Name[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate
PubChem CID53241706
Molecular FormulaC24H27F3N3O5S+
Molecular Weight526.56 g/mol
Exact Mass526.16
IUPAC Name[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2cc[n+](COC(C)=O)cc21
InChIInChI=1S/C24H27F3N3O5S/c1-4-5-9-30-19-12-29(14-35-16(3)32)10-8-21(19)36-23(30)28-22(33)18-11-17(24(25,26)27)6-7-20(18)34-13-15(2)31/h6-8,10-12,15,31H,4-5,9,13-14H2,1-3H3/q+1/b28-23-/t15-/m0/s1
InChIKeyUVULTNHLXDGVID-LFEVUTNSSA-N
XLogP3.83
TPSA94.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl]-2,6-dimethylphenyl] acetate
CID 53241823
1-O-[[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl] 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate chloride
CID 67233912
[(2S)-1-[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl] (2R)-2-aminopropanoate
CID 123949245
N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide
CID 168796194
N-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide
CID 168796193
[2-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] (2S)-2-propan-2-ylpyrrolidine-2-carboxylate
CID 53241820
N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide
CID 75093111
2-[3-[(3-butyl-[1,3]thiazolo[4,5-c]pyridin-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]propan-2-yl (2R)-2-aminopropanoate
CID 123185932
N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-2-(cyclopentylideneamino)oxy-5-(trifluoromethyl)benzamide
CID 45111571
amino (2E)-2-[2-[(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)carbamoyl]-4-(trifluoromethyl)phenoxy]iminobutanoate
CID 45110977
[4-butan-2-yl-2-[[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]amino]-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl N,N-dimethylcarbamate
CID 123444087
N-[3-(2-ethoxyethyl)-6-fluoro-1,3-benzothiazol-2-ylidene]-3-methoxynaphthalene-2-carboxamide
CID 4106625

Frequently Asked Questions

What is the IUPAC name of [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate?
The IUPAC name of [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate (CID 53241706) is [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate.
What is the SMILES notation for [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate?
The canonical SMILES for [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate is CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2cc[n+](COC(C)=O)cc21.
What is the InChIKey of [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate?
The InChIKey is UVULTNHLXDGVID-LFEVUTNSSA-N. The full InChI is InChI=1S/C24H27F3N3O5S/c1-4-5-9-30-19-12-29(14-35-16(3)32)10-8-21(19)36-23(30)28-22(33)18-11-17(24(25,26)27)6-7-20(18)34-13-15(2)31/h6-8,10-12,15,31H,4-5,9,13-14H2,1-3H3/q+1/b28-23-/t15-/m0/s1.
What are the key properties of [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate?
[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate has a molecular weight of 526.56 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl acetate is sourced from PubChem (CID 53241706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).