[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

C32H35F3N3O5S+ — CID 53241823

IUPAC[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
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2cc[n+](Cc3cc(C)c(OC(C)=O)c(C)c3)cc21
InChIInChI=1S/C32H35F3N3O5S/c1-6-7-11-38-26-17-37(16-23-13-19(2)29(20(3)14-23)43-22(5)40)12-10-28(26)44-31(38)36-30(41)25-15-24(32(33,34)35)8-9-27(25)42-18-21(4)39/h8-10,12-15,17,21,39H,6-7,11,16,18H2,1-5H3/q+1/b36-31-/t21-/m0/s1
InChIKeyXPQIDENSMWQBBV-SIWSJRHVSA-N
MW630.71 g/mol
LogP5.90
Rot. Bonds10

About [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

[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 (PubChem CID 53241823) has the molecular formula C32H35F3N3O5S+ and a molecular weight of 630.71 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID53241823
Molecular FormulaC32H35F3N3O5S+
Molecular Weight630.71 g/mol
Exact Mass630.22
IUPAC Name[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
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2cc[n+](Cc3cc(C)c(OC(C)=O)c(C)c3)cc21
InChIInChI=1S/C32H35F3N3O5S/c1-6-7-11-38-26-17-37(16-23-13-19(2)29(20(3)14-23)43-22(5)40)12-10-28(26)44-31(38)36-30(41)25-15-24(32(33,34)35)8-9-27(25)42-18-21(4)39/h8-10,12-15,17,21,39H,6-7,11,16,18H2,1-5H3/q+1/b36-31-/t21-/m0/s1
InChIKeyXPQIDENSMWQBBV-SIWSJRHVSA-N
XLogP5.90
TPSA94.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.71
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[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
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
N-(3-butyl-1,3-benzothiazol-2-ylidene)-5-(difluoromethyl)-2-[(2S)-2-hydroxypropoxy]benzamide
CID 168796194
[(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
[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-(1-butyl-[1,3]thiazolo[5,4-d]pyrimidin-2-ylidene)-5-chloro-2-[(2S)-2-hydroxypropoxy]benzamide
CID 168796193
N-(3-butyl-5-tert-butyl-1,3,4-thiadiazol-2-ylidene)-5-(trifluoromethyl)-2-(1,1,1-trifluoropropan-2-ylideneamino)oxybenzamide
CID 75093111
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
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
[2-[(2-butyl-5-tert-butyl-1-methylpyrazol-3-ylidene)carbamoyl]-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate
CID 46929146
N-[5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]-1,3-thiazol-2-ylidene]-2-[[(2S)-oxolan-2-yl]methoxy]-5-(trifluoromethyl)benzamide
CID 68555446

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2cc[n+](Cc3cc(C)c(OC(C)=O)c(C)c3)cc21.
What is the InChIKey of [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?
The InChIKey is XPQIDENSMWQBBV-SIWSJRHVSA-N. The full InChI is InChI=1S/C32H35F3N3O5S/c1-6-7-11-38-26-17-37(16-23-13-19(2)29(20(3)14-23)43-22(5)40)12-10-28(26)44-31(38)36-30(41)25-15-24(32(33,34)35)8-9-27(25)42-18-21(4)39/h8-10,12-15,17,21,39H,6-7,11,16,18H2,1-5H3/q+1/b36-31-/t21-/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 630.71 g/mol, XLogP of 5.90, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 53241823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).