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

C29H29F3N3O5S+ — CID 53242023

IUPAC[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl benzoate
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2cc[n+](COC(=O)c3ccccc3)cc21
InChIInChI=1S/C29H29F3N3O5S/c1-3-4-13-35-23-16-34(18-40-27(38)20-8-6-5-7-9-20)14-12-25(23)41-28(35)33-26(37)22-15-21(29(30,31)32)10-11-24(22)39-17-19(2)36/h5-12,14-16,19,36H,3-4,13,17-18H2,1-2H3/q+1/b33-28-/t19-/m0/s1
InChIKeyDRNUQQJJTCCLEH-IFDWCTDOSA-N
MW588.63 g/mol
LogP5.12
Rot. Bonds10

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

[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl benzoate (PubChem CID 53242023) has the molecular formula C29H29F3N3O5S+ and a molecular weight of 588.63 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 benzoate.

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 benzoate
PubChem CID53242023
Molecular FormulaC29H29F3N3O5S+
Molecular Weight588.63 g/mol
Exact Mass588.18
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 benzoate
SMILESCCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2cc[n+](COC(=O)c3ccccc3)cc21
InChIInChI=1S/C29H29F3N3O5S/c1-3-4-13-35-23-16-34(18-40-27(38)20-8-6-5-7-9-20)14-12-25(23)41-28(35)33-26(37)22-15-21(29(30,31)32)10-11-24(22)39-17-19(2)36/h5-12,14-16,19,36H,3-4,13,17-18H2,1-2H3/q+1/b33-28-/t19-/m0/s1
InChIKeyDRNUQQJJTCCLEH-IFDWCTDOSA-N
XLogP5.12
TPSA94.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 55.12
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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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 benzoate?
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 benzoate (CID 53242023) is [3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl benzoate.
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 benzoate?
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 benzoate is CCCCn1/c(=N/C(=O)c2cc(C(F)(F)F)ccc2OC[C@H](C)O)sc2cc[n+](COC(=O)c3ccccc3)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 benzoate?
The InChIKey is DRNUQQJJTCCLEH-IFDWCTDOSA-N. The full InChI is InChI=1S/C29H29F3N3O5S/c1-3-4-13-35-23-16-34(18-40-27(38)20-8-6-5-7-9-20)14-12-25(23)41-28(35)33-26(37)22-15-21(29(30,31)32)10-11-24(22)39-17-19(2)36/h5-12,14-16,19,36H,3-4,13,17-18H2,1-2H3/q+1/b33-28-/t19-/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 benzoate?
[3-butyl-2-[2-[(2S)-2-hydroxypropoxy]-5-(trifluoromethyl)benzoyl]imino-[1,3]thiazolo[4,5-c]pyridin-5-ium-5-yl]methyl benzoate has a molecular weight of 588.63 g/mol, XLogP of 5.12, 10 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 benzoate is sourced from PubChem (CID 53242023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).